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Compound Detail

CHEMBL1080980

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c1ccc(-c2c[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080980
Phase Preclinical
Structure Type MOL
InChI Key HYGFNNIRFIBOQY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
5.48
ALogP
6
HBA
3
HBD
78.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N6S
MW 412.52
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.51

Literature References

PubMed DOI Target Context # Activities
19646866 10.1016/j.bmcl.2009.07.016 HCT-116 2
19646866 10.1016/j.bmcl.2009.07.016 Aurora kinase A 1
19646866 10.1016/j.bmcl.2009.07.016 No relevant target 1
19646866 10.1016/j.bmcl.2009.07.016 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine