General Information of the Compound
| Compound ID |
CP0454813
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[2-[[3-[[5-[(3R)-4-(5-acetylpyridin-2-yl)-3-methylpiperazine-1-carbonyl]-3-methylthieno[2,3-c]pyrazol-1-yl]methyl]phenoxy]methyl]morpholin-4-yl]-3-(2,2-difluoro-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propan-1-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C45H49BF2N8O5S
|
||||||||||||||||||
| Molecular Weight |
862.813
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H]1CN(CCN1c1ccc(cn1)C(C)=O)C(=O)c1cc2c(C)nn(Cc3cccc(OCC4CN(CCO4)C(=O)CCC4=[N+]5C(C=C4)=Cc4c(C)cc(C)n4[B-]5(F)F)c3)c2s1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C45H49BF2N8O5S/c1-28-19-29(2)55-40(28)21-36-11-10-35(56(36)46(55,47)48)12-14-43(58)51-17-18-60-38(26-51)27-61-37-8-6-7-33(20-37)25-54-45-39(31(4)50-54)22-41(62-45)44(59)52-15-16-53(30(3)24-52)42-13-9-34(23-49-42)32(5)57/h6-11,13,19-23,30,38H,12,14-18,24-27H2,1-5H3/t30-,38?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
LHBVFDXUPZPTDS-VNNZMUOVSA-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