Details of the Drug

General Information of Drug (ID: DMG3T7E)

Drug Name
US8933095, 1
Synonyms CHEMBL2347107; SCHEMBL9912514; BDBM107746; US8933095, 1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 258.279
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H14N4O2
IUPAC Name
(5S)-5-amino-2-benzyl-7-hydroxy-4,5-dihydropyrazolo[3,4-b]pyridin-6-one
Canonical SMILES
C1[C@@H](C(=O)N(C2=NN(C=C21)CC3=CC=CC=C3)O)N
InChI
InChI=1S/C13H14N4O2/c14-11-6-10-8-16(7-9-4-2-1-3-5-9)15-12(10)17(19)13(11)18/h1-5,8,11,19H,6-7,14H2/t11-/m0/s1
InChIKey
YEHNWRNMGIYLAL-NSHDSACASA-N
Cross-matching ID
PubChem CID
67962992
ChEBI ID
CHEMBL2347107
TTD ID
D07JBL
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
Kynurenine oxoglutarate transaminase II (AADAT) TTT3IXG AADAT_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 KAT II inhibitors. US8933095.