General Information of the Compound
Compound ID
CP0373085
Compound Name
6-(5-chloronaphthalen-2-ylsulfonyl)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
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Structure
Formula
C22H19ClN2O2S
Molecular Weight
410.926
Canonical SMILES
Clc1cccc2cc(ccc12)S(=O)(=O)n1c2CCNCCc2c2ccccc12
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InChI
InChI=1S/C22H19ClN2O2S/c23-20-6-3-4-15-14-16(8-9-17(15)20)28(26,27)25-21-7-2-1-5-18(21)19-10-12-24-13-11-22(19)25/h1-9,14,24H,10-13H2
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InChIKey
TUTVJSZDRKLJLW-UHFFFAOYSA-N
Physicochemical Property
logP
4.3731
Rotatable Bonds
2
Heavy Atom Count
28
Polar Areas
51.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 44568021
ChEMBL ID
CHEMBL521426
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 24 nM
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