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Compound Detail

CHEMBL4243580

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O=S(=O)(c1ccc(-n2cncn2)cc1)N1CCCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4243580
Phase Preclinical
Structure Type MOL
InChI Key CEIBQCSJVYOOFF-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
2.41
ALogP
5
HBA
0
HBD
68.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O2S
MW 340.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.39

Literature References

PubMed DOI Target Context # Activities
30075999 10.1016/j.bmc.2018.07.042 MCF7 2
30075999 10.1016/j.bmc.2018.07.042 Unchecked 1
30075999 10.1016/j.bmc.2018.07.042 MDA-MB-231 1
30075999 10.1016/j.bmc.2018.07.042 Cellular tumor antigen p53 1

Data from ChEMBL 36 via Core Engine