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

General Information of Drug (ID: DR3104)
Drug Name
Daniquidone
Synonyms Batracylin
Indication Lymphoma [ICD11: 2A80-2A86] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 249.27 Topological Polar Surface Area 58.7
Heavy Atom Count 19 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
71750
CAS Number
67199-66-0
TTD Drug ID
D07BXE
Formula
C15H11N3O
Canonical SMILES
C1C2=C(C=CC(=C2)N)N=C3N1C(=O)C4=CC=CC=C43
InChI
InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2
InChIKey
SRIOCKJKFXAKHK-UHFFFAOYSA-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
Daniquidone metabolite B1 DM017309 N. A. Oxidation - Hydroxylation 1 [2]
Daniquidone metabolite B2 DM017310 N. A. Oxidation - Hydroxylation 1 [2]
Daniquidone metabolite B3 DM017311 N. A. Oxidation - Hydroxylation 1 [2]
Daniquidone metabolite B4 DM017312 N. A. Oxidation - Hydroxylation 1 [2]
Daniquidone metabolite B5 DM017313 N. A. Oxidation - Hydroxylation 1 [2]
Daniquidone metabolite B6 DM017314 N. A. Oxidation - Hydroxylation 1 [2]
N-acetyl-batracylin DM017308 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013741 Daniquidone N-acetyl-batracylin Unclear NAT2 [3]
MR013742 Daniquidone Daniquidone metabolite B1 Oxidation - Hydroxylation Unclear [2]
MR013743 Daniquidone Daniquidone metabolite B2 Oxidation - Hydroxylation Unclear [2]
MR013744 Daniquidone Daniquidone metabolite B3 Oxidation - Hydroxylation Unclear [2]
MR013745 Daniquidone Daniquidone metabolite B4 Oxidation - Hydroxylation Unclear [2]
MR013746 Daniquidone Daniquidone metabolite B5 Oxidation - Hydroxylation Unclear [2]
MR013747 Daniquidone Daniquidone metabolite B6 Oxidation - Hydroxylation Unclear [2]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 1B1 (CYP1B1) DME0023 Homo sapiens
CP1B1_HUMAN
1.14.14.1
[2]
N-acetyltransferase 2 (NAT2) DME0051 Homo sapiens
ARY2_HUMAN
2.3.1.5
[3]
References
1 ClinicalTrials.gov (NCT00450502) Safety of Batracylin in Patients With Solid Tumors and Lymphomas. U.S. National Institutes of Health.
2 Comparative Metabolism of Batracylin (NSC 320846) and N-acetylbatracylin (NSC 611001) Using Human, Dog, and Rat Preparations In Vitro
3 Pharmacogenetically driven patient selection for a first-in-human phase I trial of batracylin in patients with advanced solid tumors and lymphomas

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