CAPRAVIRINE

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: VHC779598X

Structure
InChI Key YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Smile CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20Cl2N4O2S
Molecular Weight 451.38
AlogP 5.5
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 83.03
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase inhibitor PubMed PubMed ClinicalTrials
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 47-68 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 2 D015658 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL435128
DrugBank DB08502
EPA CompTox DTXSID30170689
FDA SRS VHC779598X
PDB S11
PubChem 1783
SureChEMBL SCHEMBL40347
ZINC ZINC000000538635
CONTENTS