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Compound Detail

CHEMBL5286822

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3C(=O)N(C)C(=S)N23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286822
Phase Preclinical
Structure Type MOL
InChI Key JIYOKDZMLKJQTH-IFXJQAMLSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
2.51
ALogP
7
HBA
0
HBD
69.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O6S
MW 442.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.25

Literature References

PubMed DOI Target Context # Activities
36471625 10.1021/acs.jmedchem.2c01595 K562 1
36471625 10.1021/acs.jmedchem.2c01595 MCF7 1
36471625 10.1021/acs.jmedchem.2c01595 HT-29 1
36471625 10.1021/acs.jmedchem.2c01595 HCT-116 1

Data from ChEMBL 36 via Core Engine