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

General Information of Drug (ID: DR3081)
Drug Name
EMITEFUR
Synonyms BOF-A2; Emitefur; Last-F (Otsuka, JP, US, US, US); 3-[3-(6-Benzoyloxy-3-cyano-2-pyridyloxycarbonyl)benzoyl]-1-(ethoxymethyl)-5-fluorouracil
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Discontinued in Preregistration [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 558.5 Topological Polar Surface Area 156
Heavy Atom Count 41 Rotatable Bond Count 10
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
65910
CAS Number
110690-43-2
TTD Drug ID
D0U2CT
Formula
C28H19FN4O8
Canonical SMILES
CCOCN1C=C(C(=O)N(C1=O)C(=O)C2=CC(=CC=C2)C(=O)OC3=C(C=CC(=N3)OC(=O)C4=CC=CC=C4)C#N)F
InChI
InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3
InChIKey
WTSKMKRYHATLLL-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
1-ethoxymethyl-5-fluorouracil DM015147
124352
Unclear - Unclear 1 [2]
3-cyano-2,6-dihydropyrimidine (CNDP) DM017893 N. A. Unclear - Unclear 1 [2]
Fluorouracil DM000190
3385
Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009467 EMITEFUR 1-ethoxymethyl-5-fluorouracil Unclear - Unclear ES [2]
MR009469 EMITEFUR 3-cyano-2,6-dihydropyrimidine (CNDP) Unclear - Unclear ES [2]
MR009468 1-ethoxymethyl-5-fluorouracil 5-FU Unclear - Unclear Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Esterases (ES) DMEN229 Homo sapiens Not Available Not Available [2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002454)
2 Phase I assessment of the pharmacokinetics, metabolism, and safety of emitefur in patients with refractory solid tumors

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