General Information of the Compound
Compound ID
CP0501087
Compound Name
Azepino[4,5-b]indole, 6f
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Structure
Formula
C24H24N2O4
Molecular Weight
404.466
Canonical SMILES
CCOC(=O)C1=CN(CC(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OC)cc1
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InChI
InChI=1S/C24H24N2O4/c1-4-30-24(28)19-14-26(23(27)16-9-11-17(29-3)12-10-16)13-15(2)21-18-7-5-6-8-20(18)25-22(19)21/h5-12,14-15,25H,4,13H2,1-3H3
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InChIKey
CBDVUOINKZEDHQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.34
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
71.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 11292616
SID: 16380273
ChEMBL ID
CHEMBL509416
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
EC50 = 60 nM
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   LI
   LO
   TS