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Compound Detail

CHEMBL3597135

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CCOc1ccc(-c2nc(N(C)C)sc2-c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597135
Phase Preclinical
Structure Type MOL
InChI Key KIQGQFHZASDPTM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.97
ALogP
7
HBA
0
HBD
53.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O4S
MW 414.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.84

Literature References

PubMed DOI Target Context # Activities
25937236 10.1016/j.bmc.2015.04.055 NON-PROTEIN TARGET 2
25937236 10.1016/j.bmc.2015.04.055 SK-OV-3 1
25937236 10.1016/j.bmc.2015.04.055 HepG2 1
25937236 10.1016/j.bmc.2015.04.055 HCT-116 1

Data from ChEMBL 36 via Core Engine