Structure

InChI Key FWYSMLBETOMXAG-QHCPKHFHSA-N
Smile COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChI
InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28F4N4O4
Molecular Weight 572.56
AlogP 5.71
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 77.84
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA terminase inhibitor FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Cytomegalovirus Infections 4 D003586 ClinicalTrials

Related Entries

Scaffolds

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Injury, poisoning and procedural complications
22.13
Infections and infestations
18.79
General disorders and administration site conditions
13.85
Nervous system disorders
6.37
Gastrointestinal disorders
4.94
Investigations
4.62
Immune system disorders
3.98
Respiratory, thoracic and mediastinal disorders
3.5
Vascular disorders
3.18
Hepatobiliary disorders
2.87
Renal and urinary disorders
2.55
Blood and lymphatic system disorders
2.23
Metabolism and nutrition disorders
2.23

Cross References

Resources Reference
CAS NUMBER 917389-32-3
ChEMBL CHEMBL1241951
DrugBank DB12070
DrugCentral 5262
EPA CompTox DTXSID40238683
FDA SRS 1H09Y5WO1F
PubChem 45138674
SureChEMBL SCHEMBL379403
ZINC ZINC000100369359