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Compound Detail

CHEMBL5182411

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COc1cc(O)c2c(c1C(=O)C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182411
Phase Preclinical
Structure Type MOL
InChI Key OVWNISZEDGSZTK-OAHLLOKOSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.83
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32O6
MW 428.53
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.79

Literature References

PubMed DOI Target Context # Activities
35580424 10.1016/j.ejmech.2022.114445 Tyrosyl-DNA phosphodiesterase 2 1
35580424 10.1016/j.ejmech.2022.114445 Tyrosyl-DNA phosphodiesterase 1 1
35580424 10.1016/j.ejmech.2022.114445 DU-145 1
35580424 10.1016/j.ejmech.2022.114445 A549 1

Data from ChEMBL 36 via Core Engine