| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 28 | Yes |
Popular Name: Etravirine Etravirine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1030633-38-5 , 269055-15-4 , [269055-15-4]
269055-15-4; D04112; Etravirine (JAN/USAN/INN); Intelence (TN)
4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-benzonitrile
4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE
4-[6-amino-5-bromo-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Benzonitrile, 4-((6-amino-5-bromo-2-((4-cyanophenyl)amino)-4-pyrimidinyl)oxy)-3,5-dimethyl-
Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl-
| 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) | 5.03 | 0.49 | -10.21 | 3 | 7 | 0 | 120 | 435.285 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.69e-02 g/l | DrugBank-experimental |
| Indications | AIDS | KeyOrganics Bioactives |
| Indications | antiviral | KeyOrganics Bioactives |
| Target | Reverse Transcriptase | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2-2-E | ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6000 | 0.26 | Binding ≤ 10μM |
| CYSP-4-E | Cruzipain (cluster #4 Of 4), Eukaryotic | Eukaryotes | 4000 | 0.27 | Binding ≤ 10μM |
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 7600 | 0.26 | Binding ≤ 10μM |
| MRP1-1-E | Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 8500 | 0.25 | Binding ≤ 10μM |
| MRP2-1-E | Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7800 | 0.26 | Binding ≤ 10μM |
| MRP3-1-E | Canalicular Multispecific Organic Anion Transporter 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 5100 | 0.26 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 726 | 0.31 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 10 | 0.40 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 9 | 0.40 | Functional ≤ 10μM |
| Z80295-6-O | MT4 (Lymphocytes) (cluster #6 Of 8), Other | Other | 7 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ABCG2_HUMAN | Q9UNQ0 | ATP-binding Cassette Sub-family G Member 2, Human | 6000 | 0.26 | Binding ≤ 10μM |
| MRP2_HUMAN | Q92887 | Canalicular Multispecific Organic Anion Transporter 1, Human | 7800 | 0.26 | Binding ≤ 10μM |
| MRP3_HUMAN | O15438 | Canalicular Multispecific Organic Anion Transporter 2, Human | 5100 | 0.26 | Binding ≤ 10μM |
| CYSP_TRYCR | P25779 | Cruzipain, Trycr | 4000 | 0.27 | Binding ≤ 10μM |
| MRP1_HUMAN | P33527 | Multidrug Resistance-associated Protein 1, Human | 8500 | 0.25 | Binding ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 7600 | 0.26 | Binding ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 1 | 0.45 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.1 | 0.50 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 1 | 0.45 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 409 | 0.32 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Cobalamin (Cbl, vitamin B12) transport and metabolism | |
| Iron uptake and transport | |
| Recycling of bile acids and salts | |
| Synthesis of Leukotrienes (LT) and Eoxins (EX) |
