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

General Information of Drug (ID: DR5859)
Drug Name
IPI-145
Synonyms Duvelisib; 1201438-56-3; INK-1197; UNII-610V23S0JI;
Indication Chronic lymphocytic leukaemia [ICD11: 2A82] Approved [1]
Follicular lymphoma [ICD11: ICD11: 2A80] Approved [2]
Rheumatoid arthritis [ICD11: ICD11: FA20] Phase 3 [3]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 416.9 Topological Polar Surface Area 86.8
Heavy Atom Count 30 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
50905713
ChEBI ID
CHEBI:131169
CAS Number
1201438-56-3
TTD Drug ID
D0RU0O
Formula
C22H17ClN6O
Canonical SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKey
SJVQHLPISAIATJ-ZDUSSCGKSA-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
IPI-145 M1 PDM014262 N. A. Oxidation - Oxidation of pyrimidine 0 Human
IPI-145 M2 PDM014263 N. A. Hydrolysis - Hydrolysis of cyclic tertiary carboxamide 0 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
[4]
References
1 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
2 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
3 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: 7795).
4 DrugBank(Pharmacology-Metabolism):IPI-145

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