Details of the Drug

General Information of Drug (ID: DML4DPV)

Drug Name

ONO-9910539

Synonyms

ON9

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): 2

Molecular Weight (mw)

563.6

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C32H37NO8
IUPAC Name: 3-[1-[(2S,3S)-3-(4-acetyl-3,5-dimethoxyphenyl)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-hydroxypropyl]-4-methoxycarbonylpyrrol-3-yl]propanoic acid
Canonical SMILES: CC(=O)C1=C(C=C(C=C1OC)[C@H]([C@@H](CC2CC3=CC=CC=C3C2)CN4C=C(C(=C4)C(=O)OC)CCC(=O)O)O)OC
InChI: InChI=1S/C32H37NO8/c1-19(34)30-27(39-2)14-24(15-28(30)40-3)31(37)25(13-20-11-21-7-5-6-8-22(21)12-20)17-33-16-23(9-10-29(35)36)26(18-33)32(38)41-4/h5-8,14-16,18,20,25,31,37H,9-13,17H2,1-4H3,(H,35,36)/t25-,31+/m0/s1
InChIKey: URHZQBASTULQKJ-VVFBEHOQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Lysophosphatidic acid receptor 1 (LPAR1)	TTQ6S1K	LPAR1_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Lysophosphatidic acid receptor 1 (LPAR1)	DTT	LPAR1	6.48E-01	-0.04	-0.24

Molecular Expression Atlas (MEA)

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References

1	Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1. Cell. 2015 Jun 18;161(7):1633-43.