Details of the Drug

General Information of Drug (ID: DMVMW9S)

Drug Name
AZ3971
Synonyms AZ 3971; AZ-3971
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) 422.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H22N6O
IUPAC Name
(5S)-5-(4-methoxy-3,5-dimethylphenyl)-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyrazin-7-amine
Canonical SMILES
CC1=CC(=CC(=C1OC)C)[C@]2(C3=NC=CN=C3C(=N2)N)C4=CC=CC(=C4)C5=CN=CN=C5
InChI
InChI=1S/C25H22N6O/c1-15-9-20(10-16(2)22(15)32-3)25(23-21(24(26)31-25)29-7-8-30-23)19-6-4-5-17(11-19)18-12-27-14-28-13-18/h4-14H,1-3H3,(H2,26,31)/t25-/m0/s1
InChIKey
BICGYFRWDDPYEI-VWLOTQADSA-N
Cross-matching ID
PubChem CID
49858172
TTD ID
D0K5OZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-secretase (BACE) TT8JRS7 NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Beta-secretase (BACE) DTT NO-GeName 6.98E-04 1.03 2.84
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Combining an amyloid-beta (Abeta) cleaving enzyme inhibitor with a gamma-secretase modulator results in an additive reduction of Abeta production. FEBS J. 2015 Jan;282(1):65-73.
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: 2330).