DORAVIRINE

Search structure
Trade Names:
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: Parent
ATC: J05AG06
UNII: 913P6LK81M

Structure
InChI Key ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Smile 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

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 4 D015658 FDA
HIV Infections 4 D015658 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials

Related Entries

Mixture

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Skin and subcutaneous tissue disorders
28.57
General disorders and administration site conditions
14.29
Injury, poisoning and procedural complications
14.29
Psychiatric disorders
14.29
Investigations
7.14
Musculoskeletal and connective tissue disorders
7.14
Nervous system disorders
7.14
Pregnancy, puerperium and perinatal conditions
7.14

Cross References

Resources Reference
CAS NUMBER 1338225-97-0
ChEMBL CHEMBL2364608
DrugBank DB12301
DrugCentral 5295
EPA CompTox DTXSID30158386
FDA SRS 913P6LK81M
PDB 2KW
PubChem 58460047
SureChEMBL SCHEMBL2509885
ZINC ZINC000072317283
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