Details of the Drug

General Information of Drug (ID: DM81RKT)

Drug Name

ONO-DI-004

Synonyms

ONO-DI-004; 87-71-8; 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]acetyl]cyclohexane-1-carboxylic acid; AC1NSK98; 250605-97-1; GTPL1914; SCHEMBL1273561; DTXSID20415516

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): 1

Molecular Weight (mw)

422.6

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H38O6
IUPAC Name: 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-oxocyclopentyl]acetyl]cyclohexane-1-carboxylic acid
Canonical SMILES: CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)C2CCC(CC2)C(=O)O)O)O
InChI: InChI=1S/C24H38O6/c1-3-4-5-15(2)12-18(25)10-11-19-20(23(28)14-22(19)27)13-21(26)16-6-8-17(9-7-16)24(29)30/h10-11,15-20,22,25,27H,3-9,12-14H2,1-2H3,(H,29,30)/b11-10+/t15-,16?,17?,18+,19+,20+,22+/m0/s1
InChIKey: KWRRIFVHVJWXPU-HVCOQRSISA-N

Cross-matching ID

PubChem CID: 5311227
CAS Number: 87-71-8
TTD ID: D02IVR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin E2 receptor EP1 (PTGER1)	TTG1QMU	PE2R1_HUMAN	Agonist	[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: 1914).
2	The role of prostaglandin E receptor subtypes (EP1, EP2, EP3, and EP4) in bone resorption: an analysis using specific agonists for the respective EPs. Endocrinology. 2000 Apr;141(4):1554-9.