General Information of the Compound
Compound ID
CP0541780
Compound Name
(E)-3-(4-oxo-7-(2-p-tolylethynyl)-4,5-dihydro-3H-benzo[b][1,4]diazepin-2-yl)benzonitrile
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Structure
Formula
C25H17N3O
Molecular Weight
375.431
Canonical SMILES
Cc1ccc(cc1)C#Cc1ccc2N=C(CC(=O)Nc2c1)c1cccc(c1)C#N
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InChI
InChI=1S/C25H17N3O/c1-17-5-7-18(8-6-17)9-10-19-11-12-22-24(14-19)28-25(29)15-23(27-22)21-4-2-3-20(13-21)16-26/h2-8,11-14H,15H2,1H3,(H,28,29)
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InChIKey
SULCASCXIAOJIU-UHFFFAOYSA-N
Physicochemical Property
logP
4.7295
Rotatable Bonds
1
Heavy Atom Count
29
Polar Areas
65.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 22224809
ChEMBL ID
CHEMBL398392
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: PT01491, Metabotropic glutamate receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 64 nM
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