| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 20 | Yes |
Popular Name: Nevirapine Nevirapine
Find On: PubMed — Wikipedia — Google
CAS Numbers: , 129618-40-2 , 6855-48-7 , [129618-40-2]
11-Cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one
11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
11-Cyclopropyl-4-methyl-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6(11H)-one
11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-B:2',3'-E)(1,4)diazepin-6-one
11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one; NEV; NVP
11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2', 3'-e][1,4]diazepin-6-one
11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE
129618-40-2; C07263; Nevirapine
129618-40-2; D00435; Nevirapine (JAN/USP/INN); Viramune (TN)
5-Cyclopropyl-9-methyl-5,10-dihydro-4,5,6,10-tetraaza-dibenzo[a,d]cyclohepten-11-one
5H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 5,11-dihydro-11-cyclopropyl-4-methyl-
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl-
6H-dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl-
Cahill May Roberts Brand of Nevirapine
CPD000048458; Nevirapine; SAM001246551; Viramune
CPD000048458; SAM001246551; Viramune; nevirapine
LAMIVUDINE W/NEVIRAPINE; LS-188038; STAVUDIINE; STAVUDIINE; LAMIVUDINE W/NEVIRAPINE
LAMIVUDINE; LAMIVUDINE; STAVUDINE; NEVIRAPINE; LS-187992; NEVIRAPINE; STAVUDINE
NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE
| 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) | 1.39 | 6.59 | -11.74 | 1 | 5 | 0 | 64 | 266.304 | 1 | ↓ |
| Lo Low (pH 4.5-6) | 1.39 | 7.06 | -37.11 | 2 | 5 | 1 | 65 | 267.312 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.05e-01 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Indications | antiviral | KeyOrganics Bioactives |
| Therapy | antiviral, RT inhibitor | SMDC Pharmakon |
| Indications | HIV & AIDS | KeyOrganics Bioactives |
| UniProt Database Links | HPCL1_MOUSE; HPCL1_RAT; HPCL4_MOUSE; HPCL4_RAT; 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 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP03408n | NIH Clinical Collection via PubChem |
| mechanism | Non-nucleoside reverse transcriptase inhibitor (NNRTI) | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| Target | Reverse Transcriptase | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP03408n | NIH Clinical Collection via PubChem |
| biological_use | Used to treat HIV-1 infection and AIDS | IBScreen Bioactives |
| biological_use | Virucide | IBScreen Bioactives IBScreen Bioactives |
| 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 | 9000 | 0.35 | Binding ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 101 | 0.49 | Binding ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral | Viruses | 52 | 0.51 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 9900 | 0.35 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 50 | 0.51 | Functional ≤ 10μM |
| Z80052-1-O | C8166 (Leukemic T-cells) (cluster #1 Of 3), Other | Other | 40 | 0.52 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 303 | 0.46 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 96 | 0.49 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 84 | 0.50 | Functional ≤ 10μM |
| Z80897-1-O | H9 (T-lymphoid Cells) (cluster #1 Of 2), Other | Other | 5000 | 0.37 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 89 | 0.49 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 101 | 0.49 | Binding ≤ 1μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 1.3 | 0.62 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 101 | 0.49 | Binding ≤ 10μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 1.3 | 0.62 | Binding ≤ 10μM |
| Z80052 | Z80052 | C8166 (Leukemic T-cells) | 40 | 0.52 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 110 | 0.49 | Functional ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 5000 | 0.37 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 10000 | 0.35 | Functional ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 50 | 0.51 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.1 | 0.70 | Functional ≤ 10μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 250 | 0.46 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 303 | 0.46 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 10000 | 0.35 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.