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Compound Detail

CHEMBL3623796

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COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)C(=O)N1CCCCC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623796
Phase Preclinical
Structure Type MOL
InChI Key IGRLFHHDUIQIEJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.93
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O5S
MW 454.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.35

Literature References

PubMed DOI Target Context # Activities
26393416 10.1021/acs.jmedchem.5b00764 NON-PROTEIN TARGET 2
26393416 10.1021/acs.jmedchem.5b00764 MDA-MB-231 1
26393416 10.1021/acs.jmedchem.5b00764 PC-3 1
26393416 10.1021/acs.jmedchem.5b00764 CAKI-1 1
26393416 10.1021/acs.jmedchem.5b00764 HCT-116 1
26393416 10.1021/acs.jmedchem.5b00764 A549 1

Data from ChEMBL 36 via Core Engine