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

General Information of Drug (ID: DR3199)
Drug Name
AZD2624
Synonyms
Pavinetant; AZD-2624; MLE4901; 941690-55-7; UNII-3U471ZVC5K; 3U471ZVC5K; AZ124752520; pavinetantum; Pavinetant [USAN]; SCHEMBL3587478; GTPL5775; CHEMBL3545233; CHEBI:140478; QYTBBBAHNIWFOD-NRFANRHFSA-N; BDBM50180193; AKOS032946112; DB11692; CS-7979; 4-Quinolinecarboxamide, 3-((methylsulfonyl)amino)-2-phenyl-N-((1S)-1-phenylpropyl)-; HY-14432; KB-74807; 3-methanesulfonamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide; 3-[(methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Indication Discovery agent Phase 2 [1]
Multiple sclerosis [ICD11: ICD11: 8A40] Phase 2 [2]
Schizophrenia [ICD11: ICD11: 6A20] Discontinued in Phase 2 [3]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 459.6 Topological Polar Surface Area 96.5
Heavy Atom Count 33 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
23649245
ChEBI ID
CHEBI:140478
CAS Number
941690-55-7
TTD Drug ID
D02IWC
Formula
C26H25N3O3S
Canonical SMILES
CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C
InChI
InChI=1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
InChIKey
QYTBBBAHNIWFOD-NRFANRHFSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
AZD2624 Metabolite M1 DM019109 N. A. Unclear - Unclear 1 [4]
AZD2624 Metabolite M2 DM019110 N. A. Unclear - Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011562 AZD2624 AZD2624 Metabolite M1 Unclear - Unclear CYP3A4 ... [4]
MR011563 AZD2624 AZD2624 Metabolite M2 Unclear - Unclear CYP3A4 ... [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[4]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[4]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[4]
References
1 ClinicalTrials.gov (NCT00686998) A Phase IIa, Double-blind, Double-Dummy, Placebo-controlled, Randomized, Parallel-Group Study to Assess the Efficacy, Safety, Tolerability, and Pharmacokinetics of AZD2624 in Adult Schizophrenia Patients in AstraZeneca.
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800038259)
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: 5775).
4 In vitro assessment of metabolic drugCdrug interaction potential of AZD2624, neurokinin-3 receptor antagonist, through cytochrome P(450) enzyme identification, inhibition, and induction studies

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