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Compound Detail

CHEMBL4071191

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CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2ccc(C(F)(F)F)cc2)c2nncn32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071191
Phase Preclinical
Structure Type MOL
InChI Key SINHQXVJTWPYRZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
5.26
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N4OS
MW 446.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.80

Literature References

PubMed DOI Target Context # Activities
28587824 10.1016/j.bmcl.2017.05.030 HeLa 1
28587824 10.1016/j.bmcl.2017.05.030 Coxsackievirus B1 1
28587824 10.1016/j.bmcl.2017.05.030 Coxsackievirus B3 1
28587824 10.1016/j.bmcl.2017.05.030 Poliovirus 3 1
28587824 10.1016/j.bmcl.2017.05.030 H1-HeLa 1
28587824 10.1016/j.bmcl.2017.05.030 rhinovirus B14 1
28587824 10.1016/j.bmcl.2017.05.030 rhinovirus A21 1
28587824 10.1016/j.bmcl.2017.05.030 Unchecked 1

Data from ChEMBL 36 via Core Engine