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Compound Detail

CHEMBL4291040

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C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OCCCBr)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291040
Phase Preclinical
Structure Type MOL
InChI Key XHLWKGHXKZNQNN-WAYAKHOASA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

613.6
MW (Da)
7.73
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41BrO6
MW 613.59
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.51

Literature References

PubMed DOI Target Context # Activities
29670695 10.1021/acsmedchemlett.7b00493 HT-29 1
29670695 10.1021/acsmedchemlett.7b00493 MG-63 1
29670695 10.1021/acsmedchemlett.7b00493 MCF7 1

Data from ChEMBL 36 via Core Engine