Details of the Drug

General Information of Drug (ID: DM3CQV6)

Drug Name

DIASTEREOMER 2

Synonyms

571170-81-5; 2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid; DIASTEREOMER 2; CHEMBL221007; 4-[(4-chlorophenyl)methyl]-7-fluoro-1,2,3,4-tetrahydro-5-(methylsulfonyl)-Cyclopent[b]indole-3-acetic acid; MK-0524 Laropiprant; SCHEMBL1044552; CTK8C2002; DTXSID00436805; CS-M1273; KS-00001EH0; ANW-67605; BDBM50205278; AKOS016006816; KB-71920; CS-13849; AX8238513; TC-156350; 126596-EP2295409A1; 1-(4-Chlorobenzyl)-5-fluoro-7-mesyl-2,3-propano-1H-indole-10-ylacetic acid

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

435.9

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H19ClFNO4S
IUPAC Name: 2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
Canonical SMILES: CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CCC3CC(=O)O)CC4=CC=C(C=C4)Cl)F
InChI: InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
InChIKey: NXFFJDQHYLNEJK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10216733
CAS Number: 571170-81-5
TTD ID: D06HPV

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	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

1	Discovery of a potent and selective prostaglandin D2 receptor antagonist, [(3R)-4-(4-chloro-benzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydroc... J Med Chem. 2007 Feb 22;50(4):794-806.