Details of the Drug

General Information of Drug (ID: DMATXHR)

Drug Name

ONO-9780307

Synonyms

ON7; ONO9780307

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)

521.6

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H35NO7
IUPAC Name: 2-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-methoxycarbonylpyrrol-3-yl]acetic acid
Canonical SMILES: CC1=C(C=C(C=C1OC)[C@H]([C@@H](CC2CC3=CC=CC=C3C2)CN4C=C(C(=C4)C(=O)OC)CC(=O)O)O)OC
InChI: InChI=1S/C30H35NO7/c1-18-26(36-2)12-22(13-27(18)37-3)29(34)24(11-19-9-20-7-5-6-8-21(20)10-19)16-31-15-23(14-28(32)33)25(17-31)30(35)38-4/h5-8,12-13,15,17,19,24,29,34H,9-11,14,16H2,1-4H3,(H,32,33)/t24-,29+/m0/s1
InChIKey: PMPFDANPLYTSTM-PWUYWRBVSA-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.