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]
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
ChEBI ID
CHEMBL116837
CAS Number
209268-36-0
TTD ID
D0K0VH
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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 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
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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.