| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 35 | No |
161814-49-9; Agenerase (TN); Amprenavir (JAN/USAN/INN); D00894
161814-49-9; Amprenavir; C08086
Tetrahydro-3-furyl N-(3-(4-amino-N-isobutylbenzenesulfonamido)-1-benzyl-2-hydroxypropyl)carbamate
| 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) | 4.13 | 4.23 | -14.86 | 4 | 9 | 0 | 131 | 505.637 | 12 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.91e-02 g/l | DrugBank-approved |
| Purity | 95% | Fluorochem |
| Patent Database Links | EP1013276; EP1180513; EP1182195; EP1219605; EP1438962; EP1519192; EP1542012; EP1571146; EP1591444; EP1632479; EP1656951; EP1659111; EP1676551; EP1800681; EP1880715; EP1886994; EP1889839; EP1911450; EP2003120; US2002022659; US2004039016; US2004122064; US20 | ChEBI |
| Target | HIV Protease | Selleck Chemicals |
| UniProt Database Links | 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_HV1C4; POL_HV1EL; POL_HV1ET; POL_HV1H2; POL_HV1J3; POL_HV1JR; POL_HV1LW; POL_HV1M2; POL_HV1MA; POL_HV1MN; POL_HV1MP; PO | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP3A4-3-E | Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 260 | 0.26 | ADME/T ≤ 10μM |
| CP3A5-1-E | Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 200 | 0.27 | ADME/T ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 30 | 0.30 | Binding ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral | Viruses | 440 | 0.25 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 98 | 0.28 | Functional ≤ 10μM |
| Z50658-1-O | Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other | Other | 98 | 0.28 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 440 | 0.25 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 36 | 0.30 | Functional ≤ 10μM |
| Z80295-7-O | MT4 (Lymphocytes) (cluster #7 Of 8), Other | Other | 440 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.40 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.40 | Binding ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 130 | 0.28 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 10.7 | 0.32 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 10000 | 0.20 | Functional ≤ 10μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 150 | 0.27 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 28 | 0.30 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 10 | 0.32 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 260 | 0.26 | ADME/T ≤ 10μM |
| CP3A5_HUMAN | P20815 | Cytochrome P450 3A5, Human | 200 | 0.27 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Xenobiotics |
