AZ3971   Click here for help

GtoPdb Ligand ID: 7804

Synonyms: AZ 3971 | AZ-3971
Compound class: Synthetic organic
Comment: AZD3971 is an AstraZeneca BACE1 inhibitor. While not published in its own right so far, it has been reported for targeting amyloid beta production in a mouse model of Alzheimer's disease (AD) in combination with the gamma secretase modulator AZ4800 [2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 99.17
Molecular weight 422.19
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1c(C)cc(cc1C)C1(N=C(c2c1nccn2)N)c1cccc(c1)c1cncnc1
Isomeric SMILES COc1c(C)cc(cc1C)[C@@]1(N=C(c2c1nccn2)N)c1cccc(c1)c1cncnc1
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
InChI Key BICGYFRWDDPYEI-VWLOTQADSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5S)-5-(4-methoxy-3,5-dimethylphenyl)-5-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-b]pyrazin-7-amine
Synonyms Click here for help
AZ 3971 | AZ-3971
Database Links Click here for help
GtoPdb PubChem SID 223366135
PubChem CID 49858172
Search Google for chemical match using the InChIKey BICGYFRWDDPYEI-VWLOTQADSA-N
Search Google for chemicals with the same backbone BICGYFRWDDPYEI
Search UniChem for chemical match using the InChIKey BICGYFRWDDPYEI-VWLOTQADSA-N
Search UniChem for chemicals with the same backbone BICGYFRWDDPYEI