DORAVIRINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J05AG06
UNII 913P6LK81M
EPA CompTox DTXSID30158386

Structure

InChI Key ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Smiles Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
InChI
InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11ClF3N5O3
Molecular Weight 425.75
AlogP 2.65
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 105.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
Reverse transcriptase negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR FDA PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 19 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus
- 11 - - -
Human immunodeficiency virus 1
13-15 19 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2364608
DrugBank DB12301
DrugCentral 5295
FDA SRS 913P6LK81M
PDB 2KW
PubChem 58460047
SureChEMBL SCHEMBL2509885
ZINC ZINC000072317283
CONTENTS