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

General Information of Drug (ID: DR1864)
Drug Name
MKC-442
Synonyms
Coactinon; Emivirine; Emivirine [USAN:INN]; MKC-442; Mkc 442; X87G8IX72O; 1-(Ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione; 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione; 149950-60-7; 1EtOMe6Bz5i-Pr-U; 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL; 6-Benzyl-1-(ethoxymethyl)-5-isopropyluracil; 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil; 6-benzyl-1-(ethoxymethyl)-5-isopropylpyrimidine-2,4(1H,3H)-dione; CHEBI:44143; CHEMBL35033; DRG-0302; I-EBU; UNII-X87G8IX72O
Indication Human immunodeficiency virus infection [ICD11: 1C60] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 302.37 Topological Polar Surface Area 58.6
Heavy Atom Count 22 Rotatable Bond Count 6
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
65013
ChEBI ID
CHEBI:44143
CAS Number
149950-60-7
TTD Drug ID
D0GK4E
Formula
C17H22N2O3
Canonical SMILES
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC=CC=C2
InChI
1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChIKey
MLILORUFDVLTSP-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
BIU DM015700
10562261
Unclear - Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012692 MKC-442 BIU Unclear - Unclear CYP1A2 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00002413) A Study of MKC-442 in HIV-Positive Patients.
2 Safety assessment, in vitro and in vivo, and pharmacokinetics of emivirine, a potent and selective nonnucleoside reverse transcriptase inhibitor of human immunodeficiency virus type 1. Antimicrob Agents Chemother. 2000 Jan;44(1):123-30.

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