General Information of the Compound
Compound ID
CP0012211
Compound Name
A-317491
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Synonyms
[3H]A-317491
1,2,4-Benzenetricarboxylic acid,
475205-49-3
475205-49-3 (free acid)
5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
A 317491
A-317491
A317491
AKOS030526820
BDBM86478
CHEMBL596234
CS-1250
CTK4J0070
DTXSID40197185
GTPL4115
GTPL5407
H327N08IPV
MolPort-028-749-920
NCGC00165956-01
SCHEMBL1160095
UNII-H327N08IPV
VQGBOYBIENNKMI-LJAQVGFWSA-N
ZINC3990058
[3H]A 317491
[3H]A-317491
[3H]A317491
antagonist A-317491
s8519
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Structure
Formula
C33H27NO8
Molecular Weight
565.578
Canonical SMILES
OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12
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InChI
InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
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InChIKey
VQGBOYBIENNKMI-LJAQVGFWSA-N
Physicochemical Property
logP
6.2935
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
141.44
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
42

"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: 9829395
SID: 14788585
ChEMBL ID
CHEMBL596234
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: PT03393, P2X purinoceptor 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000093 C6-BU-1
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 92 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [3H]A317491 )
Drug Name [3H]A317491
Target(s)
P2X purinoceptor 3 (P2RX3)
 Target Info 
Antagonist