General Information of the Compound
Compound ID
CP0403497
Compound Name
2-[4-[[2-(naphthalene-2-carbonylamino)benzoyl]amino]phenyl]acetic acid
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Structure
Formula
C26H20N2O4
Molecular Weight
424.456
Canonical SMILES
OC(=O)Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc3ccccc3c2)cc1
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InChI
InChI=1S/C26H20N2O4/c29-24(30)15-17-9-13-21(14-10-17)27-26(32)22-7-3-4-8-23(22)28-25(31)20-12-11-18-5-1-2-6-19(18)16-20/h1-14,16H,15H2,(H,27,32)(H,28,31)(H,29,30)
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InChIKey
GCYNRNQLVNDBLD-UHFFFAOYSA-N
Physicochemical Property
logP
4.9715
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 90656008
ChEMBL ID
CHEMBL3263249
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 = 3100 nM
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