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Compound Detail

CHEMBL4085048

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O=C1c2ccccc2C(=O)c2c1cc(NCc1ccc(Cl)cc1)c1nsnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085048
Phase Preclinical
Structure Type MOL
InChI Key HMUFHMYCMRCQJX-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
4.73
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.47
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 C21H12ClN3O2S
MW 405.87
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.74

Literature References

PubMed DOI Target Context # Activities
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1

Data from ChEMBL 36 via Core Engine