General Information of the Compound
Compound ID
CP0240868
Compound Name
2-(2-benzoyl-6-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
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Structure
Formula
C20H17ClN2O3
Molecular Weight
368.82
Canonical SMILES
OC(=O)Cn1c2CCN(Cc2c2cccc(Cl)c12)C(=O)c1ccccc1
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InChI
InChI=1S/C20H17ClN2O3/c21-16-8-4-7-14-15-11-22(20(26)13-5-2-1-3-6-13)10-9-17(15)23(19(14)16)12-18(24)25/h1-8H,9-12H2,(H,24,25)
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InChIKey
SJSNYYXMOAPKKO-UHFFFAOYSA-N
Physicochemical Property
logP
3.5778
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
62.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 11494396
SID: 16596316
ChEMBL ID
CHEMBL2385907
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 820 nM
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