| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 10th, 2004 | 21 | Yes |
Popular Name: Efavirenz Efavirenz
Find On: PubMed — Wikipedia — Google
CAS Numbers: 154598-52-4 , 154801-74-8 , 177530-93-7
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
(4S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one
(4S)-6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one
(4S)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
(S)-6-Chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-ben
(S)-6-Chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one
(S)-6-Chloro-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
154598-52-4; C08088; Efavirenz
154598-52-4; D00896; Efavirenz (JAN/INN); Sustiva (TN)
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(2-cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)-
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (4S)- (9
2H-3,1-Benzoxazin-2-one, 6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-, (S)-
6-chloro-4-(2-cyclopropyl-1-ethynyl)-4-trifluoromethyl-(4S)-1,4-dihydro-2H-benzo[d][1,3]oxazin-2-one
6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one
CHEBI:47396; CHEBI:190461; CHEBI:4760
CPD000466351; EFAVIRENZ; SAM001246667
EFAVIRENZ; LAMIVUDINE; LAMIVUDINE; ZIDOVUDINE; EFAVIRENZ; LS-187994; ZIDOVUDINE
EFAVIRENZ; LAMIVUDINE; LS-188040; STAVUDINE; STAVUDINE; LAMIVUDINE; EFAVIRENZ
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.53 | 7.44 | -10.07 | 1 | 3 | 0 | 38 | 315.678 | 1 | ↓ |
| Hi High (pH 8-9.5) | 4.16 | 4.86 | -45.07 | 0 | 3 | -1 | 45 | 314.67 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 8.55e-03 g/l | DrugBank-approved |
| UniProt Database Links | CP2B6_HUMAN; POL_HV190; POL_HV192; POL_HV193; POL_HV196; POL_HV197; POL_HV19N; POL_HV1A2; POL_HV1AN; POL_HV1B1; POL_HV1B5; POL_HV1B9; POL_HV1BR; POL_HV1EL; POL_HV1ET; POL_HV1H2; POL_HV1JR; POL_HV1LW; POL_HV1M2; POL_HV1MA; POL_HV1MN; POL_HV1MP; POL_HV1MV | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01025e | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01025e | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 10 | 0.53 | Binding ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral | Viruses | 57 | 0.48 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 94 | 0.47 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 8 | 0.54 | Functional ≤ 10μM |
| Z80295-6-O | MT4 (Lymphocytes) (cluster #6 Of 8), Other | Other | 40 | 0.49 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 74 | 0.48 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 0.75 | 0.61 | Binding ≤ 1μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 0.75 | 0.61 | Binding ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 0.4 | 0.63 | Functional ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 0.5 | 0.62 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.1 | 0.67 | Functional ≤ 10μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 1 | 0.60 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 1 | 0.60 | Functional ≤ 10μM |
