General Information of the Compound
Compound ID
CP0508104
Compound Name
Azepino[4,5-b]indole, 6b
    Show/Hide
Structure
Formula
C23H21FN2O3
Molecular Weight
392.43
Canonical SMILES
CCCOC(=O)C1=CN(CCc2c1[nH]c1ccccc21)C(=O)c1ccc(F)cc1
    Show/Hide
InChI
InChI=1S/C23H21FN2O3/c1-2-13-29-23(28)19-14-26(22(27)15-7-9-16(24)10-8-15)12-11-18-17-5-3-4-6-20(17)25-21(18)19/h3-10,14,25H,2,11-13H2,1H3
    Show/Hide
InChIKey
UXWXMEIWIMCRLD-UHFFFAOYSA-N
Physicochemical Property
logP
4.2996
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
62.4
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 25223265
SID: 57573716
ChEMBL ID
CHEMBL509912
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 = 500 nM
   TI
   LI
   LO
   TS