Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1803)
Drug Name
AZD-3839
Synonyms GTPL6931; (3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-[3-(pyrimidin-5-yl)phenyl]-2,3-dihydro-1H-isoindol-1-amine; 32D; 4b05
Indication Alzheimer disease [ICD11: 8A20] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 433.4 Topological Polar Surface Area 76.7
Heavy Atom Count 32 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
60210951
PubChem SID
144241748 ; 178103513 ; 208012738
TTD Drug ID
D04OSA
Formula
C24H18F3N5
Canonical SMILES
C1=CC(=CC(=C1)C2(C3=C(C(N2)N)C(=CC=C3)F)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5
InChI
1S/C24H18F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22-23,32H,28H2/t23?,24-/m0/s1
InChIKey
QXKYWSDUVAJHNZ-CGAIIQECSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
AZD-3839 M1 PDM007497 N. A. Oxidation - Oxidation of pyrimidine 1 Human
AZD-3839 M2 PDM007498 N. A. Oxidation - Oxidation of pyrimidine 1 Human
AZD-3839 M3 PDM007499 N. A. Oxidation - Oxidation of pyrimidine 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT01348737) Assessment of Safety, Tolerability and Blood Concentrations of Single Doses of AZD3839 in Healthy Volunteers.
2 MedChemExpress: AZD3839.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.