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

General Information of Drug (ID: DR3287)
Drug Name
E7016
Synonyms
UNII-M8926C7ILX; E-7016; M8926C7ILX; 902128-92-1; E7016; SCHEMBL1319757; CHEMBL3527000; BDBM97563; GPI 21016; GPI-21016; SB16889; Benzopyrano(4,3,2-de)phthalazin-3(2H)-one, 10-((4-hydroxy-1-piperidinyl)methyl)-; US8470825, 4i; E 7016
Indication Melanoma [ICD11: 2C30] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 349.4 Topological Polar Surface Area 74.2
Heavy Atom Count 26 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
11660296
CAS Number
902128-92-1
TTD Drug ID
D06DHB
Formula
C20H19N3O3
Canonical SMILES
C1CN(CCC1O)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O
InChI
InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)
InChIKey
HAVFFEMDLROBGI-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
Ketone DM018926 N. A. Unclear - Unclear 1 [2]
Lactone DM018927 N. A. Unclear - Unclear 2 [2]
ER-879123 DM016527
118753214
Unclear - Unclear 3 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013842 E7016 Ketone Unclear - Unclear Unclear [2]
MR013843 Ketone Lactone Unclear - Unclear FMO [2]
MR013844 Lactone ER-879123 Unclear - Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Flavin-containing monooxygenase (FMO) DMEN075 . Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT01605162) Phase 2 Study of the Poly(ADP-Ribose) Polymerase Inhibitor E7016 in Combination With Temozolomide in Subjects With Wild Type BRAF Stage IV or Unresectable Stage III Melanoma. U.S. National Institutes of Health.
2 A Baeyer-Villiger oxidation specifically catalyzed by human flavin-containing monooxygenase 5

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