General Information of Drug (ID: DMILY1P)

Drug Name
US9598431, 2
Synonyms
SCHEMBL18609672; BDBM302859; US9598431, 2; (5S') inverted question markN-{[5-(Ethylsulfonyl)pyridine-2-yl]methyl}-5'-methyl-1-{(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl}-4',5'-dihydrospiro[piperidine-4,7'thieno[2,3-C]pyran]-2'-carboxamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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'-[(1S)-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-ROUUACIJSA-N
Cross-matching ID
PubChem CID
126669595
TTD ID
D0A9KU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
RAR-related orphan receptor-beta (RORB) TTGB2LZ RORB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Compounds useful for inhibiting ROR-gamma-t. US9598431.