DAPIVIRINE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: G01AX17
UNII: TCN4MG2VXS

Structure
InChI Key ILAYIAGXTHKHNT-UHFFFAOYSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1-2500 - - -
Enzyme Transferase
- - - - 6.571-25.54
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -5.64-8.85

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials
HIV Infections 3 D015658 ClinicalTrials
Acquired Immunodeficiency Syndrome 1 D000163 ClinicalTrials
Infections 1 D007239 ClinicalTrials

Related Entries

MCS

Cross References

Resources Reference
CAS NUMBER 244767-67-7
ChEMBL CHEMBL70663
DrugBank DB08639
EPA CompTox DTXSID40179244
FDA SRS TCN4MG2VXS
PDB TPB
PubChem 214347
SureChEMBL SCHEMBL383370
ZINC ZINC000000007761
CONTENTS