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Compound Detail

CHEMBL4472259

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CC(C)=CC[C@H]1C[C@]23C[C@@H](CC=C(C)C)C(C)(C)[C@H]4CCC(C)(C)O[C@]42OC(=O)C(C(=O)c2ccc(OC(=O)c4ccc(Br)cc4)c(OC(=O)c4ccc(Br)cc4)c2)=C3OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472259
Phase Preclinical
Structure Type MOL
InChI Key BJDUOISCYDOOAF-JHCSIVACSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

986.8
MW (Da)
13.11
ALogP
9
HBA
0
HBD
114.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H58Br2O9
MW 986.84
Aromatic Rings 3
Heavy Atoms 63
NP-Likeness 1.05

Literature References

PubMed DOI Target Context # Activities
30500683 10.1016/j.ejmech.2018.11.046 HEL 1
30500683 10.1016/j.ejmech.2018.11.046 K562 1
30500683 10.1016/j.ejmech.2018.11.046 HeLa 1
30500683 10.1016/j.ejmech.2018.11.046 MCF7 1
30500683 10.1016/j.ejmech.2018.11.046 A549 1

Data from ChEMBL 36 via Core Engine