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Compound Detail

CHEMBL513076

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O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc(CCNc2ncnc3ccsc23)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513076
Phase Preclinical
Structure Type MOL
InChI Key IBZIMOXPGQXXBE-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.47
ALogP
7
HBA
3
HBD
91.8
PSA (Ų)
0.35
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 C19H15F3N6OS2
MW 464.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.59

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