Details of the Drug

General Information of Drug (ID: DMTBAXD)

Drug Name

[3H]A317491

Synonyms

A-317491; 475205-49-3; UNII-H327N08IPV; H327N08IPV; A 317491; 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid; A317491; VQGBOYBIENNKMI-LJAQVGFWSA-N; antagonist A-317491; [3H]A-317491; [3H]A 317491; SCHEMBL1160095; GTPL5407; GTPL4115; CHEMBL596234; CTK4J0070; BDBM86478; DTXSID40197185; MolPort-028-749-920; ZINC3990058; s8519; 475205-49-3 (free acid); AKOS030526820; CS-1250; NCGC00165956-01; 1,2,4-Benzenetricarboxylic acid,; [3H]A-317491

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

565.6

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C33H27NO8
IUPAC Name: 5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
Canonical SMILES: C1C[C@@H](C2=CC=CC=C2C1)N(CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)C5=CC(=C(C=C5C(=O)O)C(=O)O)C(=O)O
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
InChIKey: VQGBOYBIENNKMI-LJAQVGFWSA-N

Cross-matching ID

PubChem CID: 9829395
CAS Number: 475205-49-3
TTD ID: D0Z1DQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2X purinoceptor 3 (P2RX3)	TT2THBD	P2RX3_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5407).
2	Crossing the pain barrier: P2 receptors as targets for novel analgesics. J Physiol. 2003 Dec 15;553(Pt 3):683-94.