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Compound Detail

CHEMBL112870

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O=C(CCCCCCNCCS)Nc1ccccc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112870
Phase Preclinical
Structure Type MOL
InChI Key SMBLVKUGANNIPB-UHFFFAOYSA-N
Parent Compound CHEMBL1180080
Active Moiety CHEMBL1180080
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
3.10
ALogP
3
HBA
3
HBD
41.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H25F3N2O3S
MW 394.46
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.82

Literature References

PubMed DOI Target Context # Activities
15149697 10.1016/j.bmcl.2004.03.063 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine