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Compound Detail

CHEMBL461995

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O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CCNc2ncnc3ccsc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461995
Phase Preclinical
Structure Type MOL
InChI Key JMCRLXRZTYCGFU-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
5.62
ALogP
5
HBA
2
HBD
66.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F3N4OS
MW 442.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.94

Literature References

PubMed DOI Target Context # Activities
18678489 10.1016/j.bmcl.2008.07.073 Aurora kinase A 1
19320489 10.1021/jm8012129 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine