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

General Information of Drug (ID: DR5860)
Drug Name
Umbralisib
Synonyms RP5264; TGR-1202
Indication Follicular lymphoma [ICD11: 2A80] Approved [1]
Mantle cell lymphoma [ICD11: ICD11: 2A85] Approved [2]
Diffuse large B-cell lymphoma [ICD11: ICD11: 2A81] Phase 2/3 [3]
Acute lymphoblastic leukemia [ICD11: ICD11: 2B33] Phase 2 [4]
Chronic lymphocytic leukaemia [ICD11: ICD11: 2A82] Phase 2 [5]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 571.5 Topological Polar Surface Area 105
Heavy Atom Count 42 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
72950888
CAS Number
1532533-67-7
TTD Drug ID
D0O8SJ
Formula
C31H24F3N5O3
Canonical SMILES
C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N
InChI
InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1
InChIKey
IUVCFHHAEHNCFT-INIZCTEOSA-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
Umbralisib M1 PDM014264 N. A. Reduction - Reduction of carbonyl 0 Human
Umbralisib M2 PDM014265 N. A. Oxidation - Oxidation of pyrimidine 0 Human
Umbralisib M3 PDM014266 N. A. Conjugation - Glucuronidation of primary aromatic amine 0 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[6]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[6]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[6]
References
1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2021
3 ClinicalTrials.gov (NCT02793583) Study to Assess the Efficacy and Safety of Ublituximab + Umbralisib With or Without Bendamustine and Umbralisib Alone in Patients With Previously Treated Non-Hodgkins Lymphoma (UNITY-NHL). U.S. National Institutes of Health.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 Umbralisib: First Approval

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