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Compound Detail

CHEMBL238036

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COC(=O)CNC(=O)[C@H](NC(=O)[C@H]1CSSCC/C=C/[C@@H](O)CC(=O)N[C@H](C)C(=O)N1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238036
Phase Preclinical
Structure Type MOL
InChI Key GLLDRDFTBXKQPY-WUUVABHWSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

518.7
MW (Da)
-0.50
ALogP
9
HBA
5
HBD
162.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N4O7S2
MW 518.66
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 1.01

Literature References

PubMed DOI Target Context # Activities
17958342 10.1021/jm0703800 MCF7 1
17958342 10.1021/jm0703800 Histone deacetylase 1
17958342 10.1021/jm0703800 Histone deacetylase 1 1
17958342 10.1021/jm0703800 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine