Details of the Drug

General Information of Drug (ID: DM584T6)

• Drug Name: SCH-205831
• Synonyms: SCH-205831; CHEMBL371069; SCHEMBL1106195; BDBM50173419; (3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-{(E)-2-[5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-vinyl}-decahydro-naphtho[2,3-c]furan-1-one; (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 455.5
  Logarithm of the Partition Coefficient (xlogp); 7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C27H28F3NO2
  IUPAC Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
  Canonical SMILES: C[C@@H]1[C@@H]2[C@@H](C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)C(F)(F)F)C(=O)O1
  InChI: InChI=1S/C27H28F3NO2/c1-16-25-23(22-8-3-2-5-18(22)14-24(25)26(32)33-16)12-11-21-10-9-19(15-31-21)17-6-4-7-20(13-17)27(28,29)30/h4,6-7,9-13,15-16,18,22-25H,2-3,5,8,14H2,1H3/b12-11+/t16-,18+,22-,23+,24-,25+/m1/s1
  InChIKey: PQLBJVPZXNPVOS-HLBWOJLBSA-N
• Cross-matching ID:
  PubChem CID: 9804049
  TTD ID: D0QK2E

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proteinase activated receptor 1 (F2R)	TTL935N	PAR1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Thrombosis
• ICD Disease Classification: DB61-GB90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proteinase activated receptor 1 (F2R)	DTT	F2R	4.89E-02	-0.32	-0.77

References

• [1] Himbacine derived thrombin receptor (PAR-1) antagonists: SAR of the pyridine ring. Bioorg Med Chem Lett. 2007 Aug 15;17(16):4509-13.