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Compound Detail

CHEMBL399389

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COc1ccc(NCc2ccc(C(=O)Nc3cc(-c4cc5ccccc5s4)ccc3N)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399389
Phase Preclinical
Structure Type MOL
InChI Key CISMQRPDZBSKFR-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

509.6
MW (Da)
7.03
ALogP
6
HBA
3
HBD
85.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27N3O3S
MW 509.63
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.23

Literature References

PubMed DOI Target Context # Activities
17941625 10.1021/jm701079h Histone deacetylase 1 2
17941625 10.1021/jm701079h Histone deacetylase 2 2
17941625 10.1021/jm701079h Histone deacetylase 3 1
17941625 10.1021/jm701079h Histone deacetylase 8 1
17941625 10.1021/jm701079h Histone deacetylase 4 1
17941625 10.1021/jm701079h Histone deacetylase 5 1
17941625 10.1021/jm701079h Histone deacetylase 6 1
17941625 10.1021/jm701079h Histone deacetylase 7 1

Data from ChEMBL 36 via Core Engine