General Information of the Compound
Compound ID
CP0083256
Compound Name
4-[[(3,4-dimethoxybenzoyl)amino]methyl]benzoic acid
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Structure
Formula
C17H17NO5
Molecular Weight
315.325
Canonical SMILES
COc1ccc(cc1OC)C(=O)NCc1ccc(cc1)C(O)=O
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InChI
InChI=1S/C17H17NO5/c1-22-14-8-7-13(9-15(14)23-2)16(19)18-10-11-3-5-12(6-4-11)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
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InChIKey
NKQAYSNQAQHUNL-UHFFFAOYSA-N
Physicochemical Property
logP
2.332
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
84.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 3311258
ChEMBL ID
CHEMBL4084092
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
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 370 nM
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