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Compound Detail

CHEMBL96409

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COc1cc(CNc2ccc(SC)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96409
Phase Preclinical
Structure Type MOL
InChI Key ANLBBCQAUDTUDK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.05
ALogP
5
HBA
1
HBD
39.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO3S
MW 319.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.79

Literature References

PubMed DOI Target Context # Activities
8410995 10.1021/jm00071a012 HL-60 1
8410995 10.1021/jm00071a012 NCI-H522 1
8410995 10.1021/jm00071a012 DMS-273 1
8410995 10.1021/jm00071a012 COLO 205 1
8410995 10.1021/jm00071a012 SF-295 1
8410995 10.1021/jm00071a012 M14 1
8410995 10.1021/jm00071a012 OVCAR-3 1
8410995 10.1021/jm00071a012 CAKI-1 1
8410995 10.1021/jm00071a012 Tubulin 1

Data from ChEMBL 36 via Core Engine