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Compound Detail

CHEMBL3264557

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CCOC(=O)/C(C)=C/[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(C)=O)C(C)(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3264557
Phase Preclinical
Structure Type MOL
InChI Key XHHJCIQEYZQXSR-YTHQMOQYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

564.5
MW (Da)
4.11
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38BrN3O5
MW 564.52
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.27

Literature References

PubMed DOI Target Context # Activities
24745968 10.1016/j.bmcl.2014.03.091 KB 1
24745968 10.1016/j.bmcl.2014.03.091 HepG2 1
24745968 10.1016/j.bmcl.2014.03.091 NON-PROTEIN TARGET 1
24745968 10.1016/j.bmcl.2014.03.091 MCF7 1

Data from ChEMBL 36 via Core Engine