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]
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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

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]

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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).