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

General Information of Drug (ID: DR1850)
Drug Name
PD-115934
Synonyms
Pyrazoloacridine; SB17160; HZCWPKGYTCJSEB-UHFFFAOYSA-N; L24XJN68OW; Neuro_000206; Neuro_000260; PD 115,934; PD 115934; PD-115934; Pyrazolo-acridine (free base); SCHEMBL6350605; SCHEMBL867991; ZINC3778885; 99009-20-8; AKOS024419418; BRN 4211902; C19H21N5O3; CCG-35612; CCRIS 9408; CHEMBL118841; N,N-Dimethyl-9-methoxy-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-propanamine; NCIMech_000572; NSC 366140; NSC-366140; NSC-627168; NSC627168; Pyrazolo(3,4,5-kl)acridine-2(6H)-propanamine, N,N-dimethyl-9-methoxy-5-nitro-; UNII-L24XJN68OW
Indication Breast cancer [ICD11: 2C60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 367.4 Topological Polar Surface Area 88.1
Heavy Atom Count 27 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
339455
CAS Number
99009-20-8
TTD Drug ID
D0L5MF
Formula
C19H21N5O3
Canonical SMILES
CN(C)CCCN1C2=C3C(=C(C=C2)[N+](=O)[O-])NC4=C(C3=N1)C=C(C=C4)OC
InChI
1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3
InChIKey
HZCWPKGYTCJSEB-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
9-desmethyl-PZA DM002777
135665148
Unclear 1 [2]
N-demethyl-PZA DM002778
154700075
Unclear 1 [2]
PZA N-oxide DM002779 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR001952 PD-115934 9-desmethyl-PZA Unclear CYP1A2 [2]
MR001953 PD-115934 N-demethyl-PZA Unclear CYP3A4 [2]
MR001954 PD-115934 PZA N-oxide Unclear FMO [2]
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
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Flavin-containing monooxygenase (FMO) DMEN075 . Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT00003802) Pyrazoloacridine in Treating Patients With Metastatic Skin or Eye Melanoma.
2 The metabolism of pyrazoloacridine (NSC 366140) by cytochromes p450 and flavin monooxygenase in human liver microsomes. Clin Cancer Res. 2004 Feb 15;10(4):1471-80.

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