Details of the Drug

General Information of Drug (ID: DM8SGTQ)

Drug Name

RS 93520

Synonyms

RS 93427-007 ; RS-93520

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)

346.5

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H30O4
IUPAC Name: (4E)-4-[(1S,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
Canonical SMILES: C1CCC(CC1)[C@@H](C#C[C@@H]2[C@H](CC[C@@H]\\3[C@@H]2C/C3=C\\CCC(=O)O)O)O
InChI: InChI=1S/C21H30O4/c22-19(14-5-2-1-3-6-14)11-10-17-18-13-15(7-4-8-21(24)25)16(18)9-12-20(17)23/h7,14,16-20,22-23H,1-6,8-9,12-13H2,(H,24,25)/b15-7+/t16-,17-,18-,19+,20-/m0/s1
InChIKey: LOWIKMYPLIPDBI-VQWMHQLJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin D2 receptor (PTGDR)	TTNVEIR	PD2R_HUMAN	Agonist	[2]

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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
Prostaglandin D2 receptor (PTGDR)	DTT	PTGDR	7.32E-02	-0.05	-0.2

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression 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: 1886).
2	Affinities, selectivities, potencies, and intrinsic activities of natural and synthetic prostanoids using endogenous receptors: focus on DP class prostanoids. J Pharmacol Exp Ther. 2000 May;293(2):321-8.