General Information of the Compound
| Compound ID |
CP0445845
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[6-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzimidazol-1-yl]acetic acid;hydrochloride
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C31H36N6O5
|
||||||||||||||||||
| Molecular Weight |
572.666
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2ccc3ncn(CC(O)=O)c3c2)C1=O)C1CCCCC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C31H36N6O5.ClH/c1-31(2,3)26(38)16-36-24-12-8-7-11-22(24)29(20-9-5-4-6-10-20)34-37(30(36)42)17-27(39)33-21-13-14-23-25(15-21)35(19-32-23)18-28(40)41;/h7-8,11-15,19-20H,4-6,9-10,16-18H2,1-3H3,(H,33,39)(H,40,41);1H
Show/Hide
|
||||||||||||||||||
| InChIKey |
YDDMBBFQMUHJRV-UHFFFAOYSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor