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
  ChEBI ID: CHEMBL5084186
  TTD ID: D0SK3V
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.