Molecular Identity
Efavirenz
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID: 64139
Efavirenz is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is an organochlorine compound, an organofluorine compound, a benzoxazine, a member of cyclopropanes and an acetylenic compound.
2D Structure
Properties
C14H9ClF3NO2
Molecular Formula
315.67
Molecular Weight
g/mol
315.0274
Exact Mass
Da
4
XLogP
Drug-like (Lipinski: < 5)
38.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
519
Complexity
SMILES
Canonical SMILES
SMILES: C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)FIsomeric SMILES
SMILES: C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)FSynonyms(20)
efavirenz154598-52-4SustivaStocrinDMP-266(-)-Efavirenz(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one(4S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-oneViradayEfavirenz tevaL-743726EfavirenzumDTXSID9046029L-743,726NSC-742403
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Efavirenz
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