General Information of the Compound
| Compound ID |
CP0257146
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(4S)-2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-5-(diaminomethylideneamino)pentanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C42H52F6N8O5
|
||||||||||||||||||
| Molecular Weight |
862.917
|
||||||||||||||||||
| Canonical SMILES |
CC(C)CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H52F6N8O5/c1-23(2)19-55(20-26-14-29(41(43,44)45)17-30(15-26)42(46,47)48)36(58)22-56-21-28-9-6-5-8-27(28)16-35(39(56)61)54-38(60)34(10-7-11-52-40(50)51)53-37(59)33(49)18-32-24(3)12-31(57)13-25(32)4/h5-6,8-9,12-15,17,23,33-35,57H,7,10-11,16,18-22,49H2,1-4H3,(H,53,59)(H,54,60)(H4,50,51,52)/t33-,34+,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MSVRFNSSYWFYIU-XFQWPLCWSA-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