General Information of the Compound
Compound ID
CP0161714
Compound Name
N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
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Synonyms
103420-82-2
1H-Indole-2-carboxamide, N-(2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-, (S)-
1H-Indole-2-carboxamide,N-[(3R)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-
AC1L1RVE
AC1Q5GGS
ACMC-20m69q
BRN 5156082
C25H20N4O2
CHEMBL39263
CTK8G4712
GTPL3476
GTPL878
N-(1-Methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1H-indole-2-carboxamide
Rac-Devazepide
SCHEMBL4884074
[3H]-devazepide
[3H]DEVAZEPIDE
[3H]devazepide
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Structure
Formula
C25H20N4O2
Molecular Weight
408.461
Canonical SMILES
CN1c2ccccc2C(=NC(NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1
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InChI
InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
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InChIKey
NFHRQQKPEBFUJK-UHFFFAOYSA-N
Physicochemical Property
logP
3.7378
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
77.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
31

"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).

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PubChem ID
CID: 59751
SID: 14781731
ChEMBL ID
CHEMBL39263
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 Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
Ki = 10.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
Ki = 169 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [3H]devazepide )
Drug Name [3H]devazepide
Target(s)
Cholecystokinin receptor type A (CCKAR)
 Target Info 
Antagonist