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

General Information of Drug (ID: DR3049)
Drug Name
Avitriptan
Synonyms Avitriptan fumarate; BMS-180048
Indication Migraine [ICD11: 8A80] Discontinued in Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 458.6 Topological Polar Surface Area 112
Heavy Atom Count 32 Rotatable Bond Count 9
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
133081
CAS Number
151140-96-4
TTD Drug ID
D01BPF
Formula
C22H30N6O3S
Canonical SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCCN3CCN(CC3)C4=NC=NC=C4OC
InChI
InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
InChIKey
WRZVGHXUPBWIOO-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
MPP DM015677
10420152
Unclear - Unclear 1 [2]
ND048 DM015588
9980912
Oxidation - N-desmethylation 1 [2]
OD048 DM015594
10003584
Oxidation - O-desmethylation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009430 Avitriptan ND048 Oxidation - N-desmethylation Unclear [2]
MR009431 Avitriptan MPP Unclear - Unclear Unclear [2]
MR009432 Avitriptan OD048 Oxidation - O-desmethylation CYP3A4 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[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 800002927)
2 A pharmacokinetic interaction study of avitriptan and propranolol

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