General Information of the Compound
| Compound ID |
CP0453427
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-[(S)-5-(3-Butyl-phenyl)-2-oxo-1-(2,4,6-trimethyl-benzyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-5-yl]-(4,6-dimethyl-pyrimidin-2-yloxy)-acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H42N4O4
|
||||||||||||||||||
| Molecular Weight |
606.767
|
||||||||||||||||||
| Canonical SMILES |
CCCCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2c(C)cc(C)cc2C)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H42N4O4/c1-7-8-12-28-13-11-14-29(20-28)37(34(35(43)44)45-36-39-26(5)19-27(6)40-36)31-15-9-10-16-32(31)41(33(42)21-38-37)22-30-24(3)17-23(2)18-25(30)4/h9-11,13-20,34,38H,7-8,12,21-22H2,1-6H3,(H,43,44)/t34-,37+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WFGXYWSSRLHSJI-BLPFIKBVSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor