Details of the Drug

General Information of Drug (ID: DM6A8XJ)

Drug Name
US9586945, 5
Synonyms SCHEMBL16651786; BDBM294248; US9586945, 5; Cis-N-(1-(3-(azetidin-1-yl)-4-benzylchroman-6-yl)azetidin-3-yl)-1-methyl-1H-pyrazole-4-sulfonamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 493.6
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C26H31N5O3S
IUPAC Name
N-[1-[3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
Canonical SMILES
CN1C=C(C=N1)S(=O)(=O)NC2CN(C2)C3=CC4=C(C=C3)OCC(C4CC5=CC=CC=C5)N6CCC6
InChI
InChI=1S/C26H31N5O3S/c1-29-17-22(14-27-29)35(32,33)28-20-15-31(16-20)21-8-9-26-24(13-21)23(12-19-6-3-2-4-7-19)25(18-34-26)30-10-5-11-30/h2-4,6-9,13-14,17,20,23,25,28H,5,10-12,15-16,18H2,1H3
InChIKey
WCDMIBGCPCYAHS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118022572
TTD ID
D0Y6FF

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 Aminochromane, aminothiochromane and amino-1,2,3,4-tetrahydroquinoline derivatives, pharmaceutical compositions containing them, and their use in therapy. US9586945.