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

General Information of Drug (ID: DR3097)
Drug Name
ATEVIRDINE
Synonyms
Atevirdine; 136816-75-6; Atevirdine mesylate; UNII-N24015WC6D; CHEMBL280527; N24015WC6D; U-87201E; 1-[(5-Methoxyindol-2-yl)carbonyl]-4-[3-(ethylamino)-2-pyridyl]piperazine; [4-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone; Atevirdine [INN]; Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-((5-methoxy-1H-indol-2-yl)carbonyl)-; Piperazine, 1-[3-(ethylamino)-2-pyridinyl]-4-[(5-methoxy-1H-indol-2-yl)carbonyl]-; AC1Q5KK9; AC1L1U1S; SCHEMBL356038; bis(heteroaryl)piperazine analog; BDBM1437
Indication Human immunodeficiency virus infection [ICD11: 1C60-1C62] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 379.5 Topological Polar Surface Area 73.5
Heavy Atom Count 28 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
60848
CAS Number
136816-75-6
TTD Drug ID
D0S0OI
Formula
C21H25N5O2
Canonical SMILES
CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC
InChI
InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
InChIKey
UCPOMLWZWRTIAA-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
MET-11,12,16 DM019390 N. A. Unclear - Unclear 1 [2]
MET-14,15 DM019391 N. A. Unclear - Unclear 1 [2]
N-Desethyl atevirdine(MET-8) DM015153
127917
Unclear - Unclear 1 [2]
O-Desmethyl atevirdine(MET-9) DM015302
454723
Unclear - Unclear 1 [2]
MET-10 DM019389 N. A. Unclear - Unclear 2 [2]
MET-13 DM019387 N. A. Unclear - Unclear 2 [2]
MET-3,6 DM019388 N. A. Unclear - Unclear 2 [2]
Met-4 DM006846 N. A. Unclear - Unclear 2 [2]
MET-5,MET-7 DM019386 N. A. Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011946 Atevirdine O-Desmethyl atevirdine(MET-9) Unclear - Unclear Unclear [2]
MR011949 Atevirdine N-Desethyl atevirdine(MET-8) Unclear - Unclear Unclear [2]
MR011953 Atevirdine MET-11,12,16 Unclear - Unclear Unclear [2]
MR011954 Atevirdine MET-14,15 Unclear - Unclear Unclear [2]
MR011950 N-Desethyl atevirdine(MET-8) MET-13 Unclear - Unclear Unclear [2]
MR011951 N-Desethyl atevirdine(MET-8) MET-3,6 Unclear - Unclear Unclear [2]
MR011952 N-Desethyl atevirdine(MET-8) MET-10 Unclear - Unclear Unclear [2]
MR011947 O-Desmethyl atevirdine(MET-9) MET-5,MET-7 Unclear - Unclear Unclear [2]
MR011948 O-Desmethyl atevirdine(MET-9) MET-4 Unclear - Unclear Unclear [2]
⏷ Show the Full List of 9 MR(s)
References
1 ClinicalTrials.gov (NCT00000753) A Phase I Concentration-Targeted Multidose Study of Atevirdine Mesylate ( U-87201E ), AZT, and ddI or ddC. U.S. National Institutes of Health.
2 Absorption, distribution, metabolism, and excretion of atevirdine in the rat

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