General Information of the Compound
| Compound ID |
CP0382724
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H54BF2N7O7
|
||||||||||||||||||
| Molecular Weight |
901.821
|
||||||||||||||||||
| Canonical SMILES |
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NCCOCCOCCOCCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H54BF2N7O7/c1-29-25-30(2)58-39(29)26-32-14-13-31(59(32)50(58,51)52)15-16-40(60)54-18-20-64-22-24-65-23-21-63-19-17-53-36-27-41-56-37-11-7-5-9-33(37)43-44-35(28-55-48(44)61)42-34-10-6-8-12-38(34)57(46(42)45(43)56)49(3,66-41)47(36)62-4/h5-14,25-26,36,41,47,53H,15-24,27-28H2,1-4H3,(H,54,60)(H,55,61)/t36-,41-,47-,49+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NXSJMRCTGYTSTK-SQHKIPTKSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01093, 3-phosphoinositide-dependent protein kinase 1
Protein ID: PT01391, 5'-AMP-activated protein kinase catalytic subunit alpha-2
Protein ID: PT01754, Activated CDC42 kinase 1
Protein ID: PT00883, Angiopoietin-1 receptor
Protein ID: PT02182, AP2-associated protein kinase 1
Protein ID: PT00980, Aurora kinase A
Protein ID: PT01412, BMP-2-inducible protein kinase
Protein ID: PT01397, Calcium/calmodulin-dependent protein kinase kinase 1
Protein ID: PT01563, Calcium/calmodulin-dependent protein kinase kinase 2
Protein ID: PT01245, Calcium/calmodulin-dependent protein kinase type 1G
Protein ID: PT00823, Calcium/calmodulin-dependent protein kinase type II subunit gamma
Protein ID: PT01468, cAMP-dependent protein kinase catalytic subunit beta
Protein ID: PT03211, cAMP-dependent protein kinase catalytic subunit gamma
Protein ID: PT01701, cAMP-dependent protein kinase catalytic subunit PRKX
Protein ID: PT01258, cGMP-dependent protein kinase 1
Protein ID: PT01673, cGMP-dependent protein kinase 2
Protein ID: PT03577, Citron Rho-interacting kinase
Protein ID: PT01044, Death-associated protein kinase 1
Protein ID: PT02104, Death-associated protein kinase 2
Protein ID: PT01244, Death-associated protein kinase 3
Protein ID: PT01080, Dual specificity mitogen-activated protein kinase kinase 1
Protein ID: PT01030, Dual specificity protein kinase CLK1
Protein ID: PT01394, Dual specificity protein kinase CLK2
Protein ID: PT01592, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
Protein ID: PT01056, Dual specificity tyrosine-phosphorylation-regulated kinase 1B
Protein ID: PT01064, Ephrin type-A receptor 1
Protein ID: PT01315, Ephrin type-A receptor 3
Protein ID: PT01057, Ephrin type-A receptor 4
Protein ID: PT01514, Ephrin type-A receptor 7
Protein ID: PT01702, Ephrin type-A receptor 8
Protein ID: PT01190, Ephrin type-B receptor 2
Protein ID: PT01028, Ephrin type-B receptor 4
Protein ID: PT00928, Ephrin type-B receptor 6
Protein ID: PT02113, Epithelial discoidin domain-containing receptor 1
Protein ID: PT01091, Fibroblast growth factor receptor 1
Protein ID: PT01115, Fibroblast growth factor receptor 2
Protein ID: PT01411, Fibroblast growth factor receptor 3
Protein ID: PT01343, Fibroblast growth factor receptor 4
Protein ID: PT00931, Glycogen synthase kinase-3 alpha
Protein ID: PT00962, Glycogen synthase kinase-3 beta
Protein ID: PT01201, Hepatocyte growth factor receptor
Protein ID: PT00934, High affinity nerve growth factor receptor
Protein ID: PT01568, Homeodomain-interacting protein kinase 3
Protein ID: PT01615, Homeodomain-interacting protein kinase 4
Protein ID: PT01072, Inhibitor of nuclear factor kappa-B kinase subunit epsilon
Protein ID: PT01101, Insulin receptor
Protein ID: PT01422, Interleukin-1 receptor-associated kinase 1
Protein ID: PT01395, Leukocyte tyrosine kinase receptor
Protein ID: PT01008, Macrophage colony-stimulating factor 1 receptor
Protein ID: PT01383, MAP/microtubule affinity-regulating kinase 3
Protein ID: PT01667, MAP/microtubule affinity-regulating kinase 4
Protein ID: PT01465, Maternal embryonic leucine zipper kinase
Protein ID: PT01149, Misshapen-like kinase 1
Protein ID: PT00998, Mitogen-activated protein kinase 10
Protein ID: PT01471, Mitogen-activated protein kinase 12
Protein ID: PT01572, Mitogen-activated protein kinase 15
Protein ID: PT00863, Mitogen-activated protein kinase 8
Protein ID: PT01417, Mitogen-activated protein kinase kinase kinase 11
Protein ID: PT03652, Mitogen-activated protein kinase kinase kinase 14
Protein ID: PT02236, Mitogen-activated protein kinase kinase kinase 2
Protein ID: PT01533, Mitogen-activated protein kinase kinase kinase 5
Protein ID: PT01164, Mitogen-activated protein kinase kinase kinase 7
Protein ID: PT01968, Mitogen-activated protein kinase kinase kinase 9
Protein ID: PT01878, Mitogen-activated protein kinase kinase kinase kinase 1
Protein ID: PT01761, Mitogen-activated protein kinase kinase kinase kinase 2
Protein ID: PT02501, Mitogen-activated protein kinase kinase kinase kinase 5
Protein ID: PT02261, Myosin light chain kinase 3
Protein ID: PT01040, Myosin light chain kinase, smooth muscle
Protein ID: PT02779, Myosin-IIIb
Protein ID: PT01272, Myotonin-protein kinase
Protein ID: PT01540, Non-receptor tyrosine-protein kinase TYK2
Protein ID: PT00936, NT-3 growth factor receptor
Protein ID: PT01874, NUAK family SNF1-like kinase 1
Protein ID: PT01047, NUAK family SNF1-like kinase 2
Protein ID: PT02327, Peripheral plasma membrane protein CASK
Protein ID: PT01088, Phosphorylase b kinase gamma catalytic chain, liver/testis isoform
Protein ID: PT01389, Phosphorylase b kinase gamma catalytic chain, skeletal muscle/heart isoform
Protein ID: PT00858, Protein kinase C alpha type
Protein ID: PT01495, Protein kinase C beta type
Protein ID: PT00938, Protein kinase C eta type
Protein ID: PT00869, Protein kinase C gamma type
Protein ID: PT01635, Protein kinase C iota type
Protein ID: PT01127, Protein kinase C theta type
Protein ID: PT00924, Protein kinase C zeta type
Protein ID: PT01098, Protein-tyrosine kinase 2-beta
Protein ID: PT00951, Proto-oncogene tyrosine-protein kinase receptor Ret
Protein ID: PT01061, Proto-oncogene tyrosine-protein kinase ROS
Protein ID: PT00879, Proto-oncogene tyrosine-protein kinase Src
Protein ID: PT01022, RAC-gamma serine/threonine-protein kinase
Protein ID: PT01184, Rho-associated protein kinase 1
Protein ID: PT00890, Rho-associated protein kinase 2
Protein ID: PT02115, Rhodopsin kinase GRK1
Protein ID: PT00944, Ribosomal protein S6 kinase alpha-5
Protein ID: PT01684, Ribosomal protein S6 kinase alpha-6
Protein ID: PT01970, Serine/threonine-protein kinase 16
Protein ID: PT01212, Serine/threonine-protein kinase 17A
Protein ID: PT01882, Serine/threonine-protein kinase 24
Protein ID: PT01185, Serine/threonine-protein kinase 25
Protein ID: PT01338, Serine/threonine-protein kinase 26
Protein ID: PT01150, Serine/threonine-protein kinase 3
Protein ID: PT02282, Serine/threonine-protein kinase 32A
Protein ID: PT01353, Serine/threonine-protein kinase 32B
Protein ID: PT02946, Serine/threonine-protein kinase 32C
Protein ID: PT02004, Serine/threonine-protein kinase 33
Protein ID: PT02291, Serine/threonine-protein kinase 38-like
Protein ID: PT01768, Serine/threonine-protein kinase 4
Protein ID: PT01571, Serine/threonine-protein kinase BRSK1
Protein ID: PT00851, Serine/threonine-protein kinase Chk2
Protein ID: PT00953, Serine/threonine-protein kinase D2
Protein ID: PT02071, Serine/threonine-protein kinase DCLK3
Protein ID: PT02165, Serine/threonine-protein kinase LATS2
Protein ID: PT01038, Serine/threonine-protein kinase MARK1
Protein ID: PT01083, Serine/threonine-protein kinase MARK2
Protein ID: PT01248, Serine/threonine-protein kinase MRCK alpha
Protein ID: PT02114, Serine/threonine-protein kinase MRCK gamma
Protein ID: PT01078, Serine/threonine-protein kinase N1
Protein ID: PT00987, Serine/threonine-protein kinase N2
Protein ID: PT01558, Serine/threonine-protein kinase PAK 5
Protein ID: PT01100, Serine/threonine-protein kinase PLK4
Protein ID: PT01063, Serine/threonine-protein kinase Sgk1
Protein ID: PT01627, Serine/threonine-protein kinase Sgk2
Protein ID: PT01695, Serine/threonine-protein kinase Sgk3
Protein ID: PT01668, Serine/threonine-protein kinase SIK1
Protein ID: PT01759, Serine/threonine-protein kinase SIK2
Protein ID: PT01046, Serine/threonine-protein kinase SIK3
Protein ID: PT00815, Serine/threonine-protein kinase TAO1
Protein ID: PT02362, Serine/threonine-protein kinase TNNI3K
Protein ID: PT02366, Serine/threonine-protein kinase ULK1
Protein ID: PT01177, Serine/threonine-protein kinase ULK2
Protein ID: PT01426, Serine/threonine-protein kinase ULK3
Protein ID: PT00960, STE20-like serine/threonine-protein kinase
Protein ID: PT00946, Testis-specific serine/threonine-protein kinase 1
Protein ID: PT03214, Testis-specific serine/threonine-protein kinase 3
Protein ID: PT01867, TGF-beta receptor type-2
Protein ID: PT02000, TRAF2 and NCK-interacting protein kinase
Protein ID: PT01392, Tyrosine-protein kinase ABL2
Protein ID: PT01262, Tyrosine-protein kinase CSK
Protein ID: PT01664, Tyrosine-protein kinase Fer
Protein ID: PT01863, Tyrosine-protein kinase Fes/Fps
Protein ID: PT01342, Tyrosine-protein kinase Fgr
Protein ID: PT01756, Tyrosine-protein kinase FRK
Protein ID: PT01237, Tyrosine-protein kinase Fyn
Protein ID: PT00929, Tyrosine-protein kinase HCK
Protein ID: PT01214, Tyrosine-protein kinase JAK2
Protein ID: PT00892, Tyrosine-protein kinase JAK3
Protein ID: PT00875, Tyrosine-protein kinase Lyn
Protein ID: PT01182, Tyrosine-protein kinase Mer
Protein ID: PT01661, Tyrosine-protein kinase receptor TYRO3
Protein ID: PT01128, Tyrosine-protein kinase receptor UFO
Protein ID: PT01066, Tyrosine-protein kinase Yes
Protein ID: PT00846, Tyrosine-protein kinase ZAP-70
Protein ID: PT00925, Vascular endothelial growth factor receptor 3
Protein ID: PT01423, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial