Details of the Drug

General Information of Drug (ID: DMU42CR)

Drug Name
example 92 (WO2012095521)
Synonyms US8846658, 92; SCHEMBL363629; GTPL7856; CHEMBL3653509; BDBM18751; example 92 [WO2012095521]; US8846658, 93
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 394.8
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H17ClF2N4O2
IUPAC Name
N-[3-[(3R)-5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
Canonical SMILES
CC1=CC(=CN=C1C(=O)NC2=CC(=C(C=C2)F)[C@@]3(COCC(=N3)N)CF)Cl
InChI
InChI=1S/C18H17ClF2N4O2/c1-10-4-11(19)6-23-16(10)17(26)24-12-2-3-14(21)13(5-12)18(8-20)9-27-7-15(22)25-18/h2-6H,7-9H2,1H3,(H2,22,25)(H,24,26)/t18-/m0/s1
InChIKey
NQNLROFWOGGJGK-SFHVURJKSA-N
Cross-matching ID
PubChem CID
50913216
ChEBI ID
CHEMBL3653509
TTD ID
D0Z4JT
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
Beta-site APP-cleaving enzyme 2 (BACE2) TT69DB8 BACE2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 BACE2 as a new diabetes target: a patent review (2010 - 2012). Expert Opin Ther Pat. 2013 May;23(5):649-63.
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2331).