Details of the Drug

General Information of Drug (ID: DMF9W41)

Drug Name

example 20 (WO2010128058)

Synonyms

SCHEMBL297687; GTPL7853; example 20 [WO2010128058]

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)

372.8

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H17ClN6O2
IUPAC Name: N-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-5-chloropyrimidine-2-carboxamide
Canonical SMILES: C[C@]1(CC(=O)N(C(=N1)N)C)C2=CC(=CC=C2)NC(=O)C3=NC=C(C=N3)Cl
InChI: InChI=1S/C17H17ClN6O2/c1-17(7-13(25)24(2)16(19)23-17)10-4-3-5-12(6-10)22-15(26)14-20-8-11(18)9-21-14/h3-6,8-9H,7H2,1-2H3,(H2,19,23)(H,22,26)/t17-/m0/s1
InChIKey: VZUGBLTVBZJZOE-KRWDZBQOSA-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	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. (Ligand id: 7853).
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).