Details of the Drug

General Information of Drug (ID: DMQXK4B)

Drug Name

PMID19800804C12

Synonyms

GTPL6989

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

297.26

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H11NO5
IUPAC Name: 5-(4-methylphenoxy)-1,3-dioxoisoindole-2-carboxylic acid
Canonical SMILES: CC1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)N(C3=O)C(=O)O
InChI: InChI=1S/C16H11NO5/c1-9-2-4-10(5-3-9)22-11-6-7-12-13(8-11)15(19)17(14(12)18)16(20)21/h2-8H,1H3,(H,20,21)
InChIKey: QSPCKQSNISDWOH-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysophosphatidate-3 receptor (LPAR3)	TTE2YJR	LPAR3_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-based drug design identifies novel LPA3 antagonists. Bioorg Med Chem. 2009 Nov 1;17(21):7457-64.