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Compound Detail

CHEMBL168668

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O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168668
Phase Preclinical
Structure Type MOL
InChI Key MNXDDKPTUHZQGF-DEDYPNTBSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
5.81
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O3S
MW 454.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.04

Literature References

PubMed DOI Target Context # Activities
12593661 10.1021/jm020377a Histone deacetylase 1 1
12593661 10.1021/jm020377a T-24 1
12593661 10.1021/jm020377a HCT-116 1
12593661 10.1021/jm020377a SW48 1
12593661 10.1021/jm020377a A549 1
12593661 10.1021/jm020377a NCI-H446 1
12593661 10.1021/jm020377a DU-145 1
12593661 10.1021/jm020377a MDA-MB-231 1
12593661 10.1021/jm020377a MCF7 1
12593661 10.1021/jm020377a Fibroblast MRHF cell line 1
12593661 10.1021/jm020377a HMEC 1

Data from ChEMBL 36 via Core Engine