DPOC-4088

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: S6MPG81Y84

Structure
InChI Key AATHXZYXWMKUFC-UHFFFAOYSA-N
Smile O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
InChI
InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16ClF3N6O2
Molecular Weight 452.82
AlogP 2.35
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 101.8
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - 5-5 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Venous Thrombosis 1 D020246 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL30054
FDA SRS S6MPG81Y84
SureChEMBL SCHEMBL12636557
ZINC ZINC000000590184
CONTENTS