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Compound Detail

CHEMBL5280459

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CCN1C(=O)[C@@H]2Cc3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280459
Phase Preclinical
Structure Type MOL
InChI Key JVPNCNUVZGQEHA-MGPUTAFESA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
2.90
ALogP
7
HBA
0
HBD
69.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O6S
MW 456.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.06

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