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

General Information of Drug (ID: DR2451)
Drug Name
Benzyloxyresorufin
Synonyms
Benzyloxyresorfin; 7-Benzyloxyresorufin; J-100240; MCULE-6922850124; O7-Benzylresorufin; Resorufin benzyl ether; SCHEMBL563335; STK299141; ZINC4534147; 3H-Phenoxazin-3-one, 7-(phenylmethoxy)-; 7-(Phenylmethoxy)-3H-phenoxazin-3-one; 7-(benzyloxy)-3H-phenoxazin-3-one; 7-Benzoxyresorufin; 7-Benzyloxy-3H-phenoxazin-3-one; 87687-02-3; AKOS005429005; CTK8D9518; DTXSID90236553; FT-0642066; MFCD00171613; Resorufin benzyl ether CYP450 substrate; Resorufin benzyl ether, CYP450 substrate
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 303.3 Topological Polar Surface Area 47.9
Heavy Atom Count 23 Rotatable Bond Count 3
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
114982
CAS Number
87687-02-3
Formula
C19H13NO3
Canonical SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3
InChI
1S/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKey
XNZRYTITWLGTJS-UHFFFAOYSA-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
Benzyloxyresorufin M1 PDM007517 N. A. Reduction - Reduction of carbonyl 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 102A1 (cyp102) DME1075 Bacillus megaterium
CPXB_BACMB
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
References
1 Reduction of 7-alkoxyresorufins by NADPH-cytochrome P450 reductase and its differential effects on their O-dealkylation by rat liver microsomal cytochrome P450. Arch Biochem Biophys. 1989 Feb 1;268(2):617-29.
2 The bacterial P450 BM3: a prototype for a biocatalyst with human P450 activities. Trends Biotechnol. 2007 Jul;25(7):289-98.
3 P450 enzyme expression patterns in the NCI human tumor cell line panel. Drug Metab Dispos. 2001 Mar;29(3):304-12.

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