Details of the Drug

General Information of Drug (ID: DM2X6ME)

Drug Name

S-5751

Synonyms

S-5751; AC1NSK82; GTPL1898; S5751; (Z)-7-[(1R,2R,3R,5S)-2-[(5-hydroxy1-benzothiophene-3-carbonyl)amino]-7,7-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid; (Z)-7-[(1S,3R,4R,5R)-4-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

Indication

Disease Entry	ICD 11	Status	REF
Rhinitis	FA20	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

441.6

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C25H31NO4S
IUPAC Name: (Z)-7-[(1R,2R,3S,5S)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
Canonical SMILES: CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)C3=CSC4=C3C=C(C=C4)O)C/C=C\\CCCC(=O)O)C
InChI: InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1
InChIKey: ZXBHFWFKSIYJEK-MFJOXFORSA-N

Cross-matching ID

PubChem CID: 9867949
CAS Number: 209268-36-0
TTD ID: D0K0VH

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	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Rhinitis

ICD Disease Classification

FA20

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

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: 1898).
2	Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 2012 Jan;40(Database issue):D1128-36.