Details of the Drug

General Information of Drug (ID: DMRC4O7)

• Drug Name: US9598431, 3
• Synonyms: SCHEMBL18580158; BDBM302860; (2S)-1-(3-Thienyl)propan-2-ol; US9598431, 3
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 623.7
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C28H32F3N5O4S2
  IUPAC Name: (5S)-N-[(5-ethylsulfonylpyridin-2-yl)methyl]-5-methyl-1'-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
  Canonical SMILES: CCS(=O)(=O)C1=CN=C(C=C1)CNC(=O)C2=CC3=C(S2)C4(CCN(CC4)[C@H](C)C5=CN=C(N=C5)C(F)(F)F)O[C@H](C3)C
  InChI: InChI=1S/C28H32F3N5O4S2/c1-4-42(38,39)22-6-5-21(32-16-22)15-33-25(37)23-12-19-11-17(2)40-27(24(19)41-23)7-9-36(10-8-27)18(3)20-13-34-26(35-14-20)28(29,30)31/h5-6,12-14,16-18H,4,7-11,15H2,1-3H3,(H,33,37)/t17-,18+/m0/s1
  InChIKey: ILXLMNLDODDHOQ-ZWKOTPCHSA-N
• Cross-matching ID:
  PubChem CID: 126644564
  TTD ID: D0SK3V

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear receptor ROR-alpha (RORA)	TT1TYN7	RORA_HUMAN	Inhibitor	[1]

References

• [1] Compounds useful for inhibiting ROR-gamma-t. US9598431.