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Compound Detail

CHEMBL3597132

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C=CCN(CC=C)c1nc(-c2ccc(OCC)cc2)c(-c2cc(OC)c(OC)c(OC)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3597132
Phase Preclinical
Structure Type MOL
InChI Key XAHACKSSLPAAAR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
6.08
ALogP
7
HBA
0
HBD
53.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O4S
MW 466.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.74

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