Details of the Drug

General Information of Drug (ID: DMERWUQ)

Drug Name
US9586942, 16
Synonyms SCHEMBL16651983; BDBM294242; US9586942, 16; N-(1-((7S,8R)-8-benzyl-7-(3-azabicyclo[3.1.0]hexan-3-yl)-5,6,7,8-tetrahydronaphthalen-2-yl)azetidin-3-yl)-1-methyl-1H-1,2,3-triazole-4-sulfonamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 518.7
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H34N6O2S
IUPAC Name
N-[1-[(7S,8R)-7-(3-azabicyclo[3.1.0]hexan-3-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]azetidin-3-yl]-1-methyltriazole-4-sulfonamide
Canonical SMILES
CN1C=C(N=N1)S(=O)(=O)NC2CN(C2)C3=CC4=C(CC[C@@H]([C@@H]4CC5=CC=CC=C5)N6CC7CC7C6)C=C3
InChI
InChI=1S/C28H34N6O2S/c1-32-18-28(29-31-32)37(35,36)30-23-16-33(17-23)24-9-7-20-8-10-27(34-14-21-12-22(21)15-34)26(25(20)13-24)11-19-5-3-2-4-6-19/h2-7,9,13,18,21-23,26-27,30H,8,10-12,14-17H2,1H3/t21?,22?,26-,27+/m1/s1
InChIKey
RWNRNSRLIFLPBC-PGJSQRTPSA-N
Cross-matching ID
PubChem CID
118022753
TTD ID
D0L5AE

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 Aminotetraline and aminoindane derivatives, pharmaceutical compositions containing them, and their use in therapy. US9586942.