DAPIVIRINE

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Synonyms
Status
Molecule Category Free-form
ATC G01AX17
UNII TCN4MG2VXS
EPA CompTox DTXSID40179244

Structure

InChI Key ILAYIAGXTHKHNT-UHFFFAOYSA-N
Smiles Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChI
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19N5
Molecular Weight 329.41
AlogP 4.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 73.63
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Reverse transcriptase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1-570 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1-48 - - - -
Human immunodeficiency virus 1
0.0001-333.9 0.1-570 - - 80-90
Human immunodeficiency virus type 1 (SF162 ISOLATE)
- - - - 78.6-85.7

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL70663
DrugBank DB08639
FDA SRS TCN4MG2VXS
PDB TPB
PubChem 214347
SureChEMBL SCHEMBL383370
ZINC ZINC000000007761
CONTENTS