Details of the Drug

General Information of Drug (ID: DM26SR7)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 303.3
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H13NO3
IUPAC Name
7-phenylmethoxyphenoxazin-3-one
Canonical SMILES
C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3
InChI
XNZRYTITWLGTJS-UHFFFAOYSA-N
InChIKey
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
Cross-matching ID
PubChem CID
114982
CAS Number
87687-02-3
INTEDE ID
DR2451

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [1]
Cytochrome P450 102A1 (cyp102) DE4OGUF CPXB_BACMB Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2B6 (CYP2B6) OTOYO4S7 CP2B6_HUMAN Regulation of Drug Effects [3]
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Biotransformations [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 P450 enzyme expression patterns in the NCI human tumor cell line panel. Drug Metab Dispos. 2001 Mar;29(3):304-12.
2 The bacterial P450 BM3: a prototype for a biocatalyst with human P450 activities. Trends Biotechnol. 2007 Jul;25(7):289-98.
3 Essential requirements for substrate binding affinity and selectivity toward human CYP2 family enzymes. Arch Biochem Biophys. 2003 Jan 1;409(1):32-44.
4 Structure-dependent genotoxic potencies of selected pyrrolizidine alkaloids in metabolically competent HepG2 cells. Arch Toxicol. 2020 Dec;94(12):4159-4172. doi: 10.1007/s00204-020-02895-z. Epub 2020 Sep 10.