Details of the Drug

General Information of Drug (ID: DM9V5GS)

Drug Name

AS604872

Synonyms

AS 604872; AS-604872

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)

515.6

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H25N3O3S2
IUPAC Name: (2S)-3-(4-phenylphenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
Canonical SMILES: C1CS[C@H](N1S(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@H](C4=CC=CC=C4)C5=CC=CC=N5
InChI: InChI=1S/C28H25N3O3S2/c32-27(30-26(23-11-5-2-6-12-23)25-13-7-8-18-29-25)28-31(19-20-35-28)36(33,34)24-16-14-22(15-17-24)21-9-3-1-4-10-21/h1-18,26,28H,19-20H2,(H,30,32)/t26-,28+/m1/s1
InChIKey: LSSZZFZFFKZTCL-IAPPQJPRSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin F2-alpha receptor (PTGFR)	TTT2ZAR	PF2R_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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 F2-alpha receptor (PTGFR)	DTT	PTGFR	8.25E-02	-0.05	-0.14

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: 3424).
2	Arrest of preterm labor in rat and mouse by an oral and selective nonprostanoid antagonist of the prostaglandin F2alpha receptor (FP). Am J Obstet Gynecol. 2007 Jul;197(1):54.e1-9.