General Information of the Compound
Compound ID
CP0380161
Compound Name
6-[[2-(naphthalene-2-carbonylamino)benzoyl]amino]hexanoic acid
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Structure
Formula
C24H24N2O4
Molecular Weight
404.466
Canonical SMILES
OC(=O)CCCCCNC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1
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InChI
InChI=1S/C24H24N2O4/c27-22(28)12-2-1-7-15-25-24(30)20-10-5-6-11-21(20)26-23(29)19-14-13-17-8-3-4-9-18(17)16-19/h3-6,8-11,13-14,16H,1-2,7,12,15H2,(H,25,30)(H,26,29)(H,27,28)
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InChIKey
UQOCHNHNUVCNPH-UHFFFAOYSA-N
Physicochemical Property
logP
4.4669
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
95.5
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 90656005
ChEMBL ID
CHEMBL3263245
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 = 4400 nM
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