General Information of the Compound
Compound ID
CP0520737
Compound Name
N-benzyl-N-ethyl-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)acetamide
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Formula
C24H23N3O2
Molecular Weight
385.467
Canonical SMILES
CCN(Cc1ccccc1)C(=O)CN1c2ccccc2NC(=O)c2ccccc12
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InChI
InChI=1S/C24H23N3O2/c1-2-26(16-18-10-4-3-5-11-18)23(28)17-27-21-14-8-6-12-19(21)24(29)25-20-13-7-9-15-22(20)27/h3-15H,2,16-17H2,1H3,(H,25,29)
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InChIKey
FGGXRZQVSPMHPD-UHFFFAOYSA-N
Physicochemical Property
logP
4.4391
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
52.65
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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ChEMBL ID
CHEMBL4742171
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: PT01817, Translocator protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
Ki = 15.8 nM
   TI
   LI
   LO
   TS
2
Ki = 99.4 nM
   TI
   LI
   LO
   TS