General Information of Drug (ID: DMKS7D9)

Drug Name
US9656955, Example 652
Synonyms SCHEMBL16031609; BDBM309130; US9656955, Example 652; (3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidin-3-amine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 486.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C21H19F5N4O2S
IUPAC Name
(3R,4S)-4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
Canonical SMILES
CN1C=C(N=C1)S(=O)(=O)N2C[C@@H]([C@H](C2)NC3=CC(=C(C=C3)F)C(F)(F)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H19F5N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-4-14(22)5-3-13)19(10-30)28-15-6-7-18(23)17(8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1
InChIKey
QHYIYIVWHBQJLT-APWZRJJASA-N
Cross-matching ID
PubChem CID
86295441
TTD ID
D01DYO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
N-acetylglucosaminyltransferase I (NAGAT1) TTYJRN5 MGAT1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pyrrolidine derivatives, pharmaceutical compositions containing them, and their use in therapy. US9656955.