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]
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
PubChem CID
46944265
TTD ID
D07IXP
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 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).