Structure

InChI Key PYGWGZALEOIKDF-UHFFFAOYSA-N
Smile Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15BrN6O
Molecular Weight 435.29
AlogP 4.72
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 120.64
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase inhibitor DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV 4 D006678 FDA
HIV Infections 4 D015658 ClinicalTrials
Acquired Immunodeficiency Syndrome 2 D000163 ClinicalTrials
Friedreich Ataxia 2 D005621 ClinicalTrials
Infections 1 D007239 ClinicalTrials

Side Effects from Label

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
10.23
General disorders and administration site conditions
9.04
Gastrointestinal disorders
7.76
Nervous system disorders
7.49
Skin and subcutaneous tissue disorders
5.11
Pregnancy, puerperium and perinatal conditions
5.02
Investigations
4.93
Infections and infestations
4.52
Metabolism and nutrition disorders
4.38
Respiratory, thoracic and mediastinal disorders
4.25
Congenital, familial and genetic disorders
4.11
Musculoskeletal and connective tissue disorders
3.88
Product issues
3.65
Hepatobiliary disorders
3.47
Vascular disorders
3.47
Cardiac disorders
3.2
Psychiatric disorders
3.15
Renal and urinary disorders
3.06
Blood and lymphatic system disorders
2.1

Cross References

Resources Reference
CAS NUMBER 269055-15-4
ChEBI 63589
ChEMBL CHEMBL308954
DrugBank DB06414
DrugCentral 1115
EPA CompTox DTXSID30181412
FDA SRS 0C50HW4FO1
KEGG D04112
PDB 65B
PharmGKB PA166014703
PubChem 193962
SureChEMBL SCHEMBL52691
ZINC ZINC000000602632