NEVIRAPINE

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Synonyms
Status
Molecule Category Free-form
ATC J05AG01
UNII 99DK7FVK1H
EPA CompTox DTXSID7031797

Structure

InChI Key NQDJXKOVJZTUJA-UHFFFAOYSA-N
Smiles Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChI
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N4O
Molecular Weight 266.3
AlogP 2.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 58.12
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 12
Enzyme Hydrolase
3.6-450 1.3-920 - 300-500 48-100
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A2A subfamily
- 101 - - -
Enzyme
3.6-450 1.3-920 - 300-500 48-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
HIV-1
6.7 - - - -
Homo sapiens
32-370 5-600 - - 12-35
Human immunodeficiency virus
50-74 91-309 - - 97.91-99.2
Human immunodeficiency virus 1
0.007-901 1.3-980 - 300-500 48-100
Human immunodeficiency virus type 1 BH10
- 130-570 - - 50-98

Environmental Exposure

Environmental Exposure Map
Countries
South Africa

Cross References

Resources Reference
ChEBI 63613
ChEMBL CHEMBL57
DrugBank DB00238
DrugCentral 1904
FDA SRS 99DK7FVK1H
Human Metabolome Database HMDB0014383
KEGG C07263
PDB NVP
PharmGKB PA450616
SureChEMBL SCHEMBL3318
ZINC ZINC000000004778
CONTENTS