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Compound Detail

CHEMBL486595

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COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccc(O)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486595
Phase Preclinical
Structure Type MOL
InChI Key YKRBCWHDCIISME-BGTAHQEFSA-N
Parent Compound CHEMBL1187008
Active Moiety CHEMBL1187008
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
3.82
ALogP
7
HBA
3
HBD
112.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27ClN2O6
MW 498.96
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.36

Literature References

PubMed DOI Target Context # Activities
16124759 10.1021/np058033l P388 1
16124759 10.1021/np058033l DU-145 1
16124759 10.1021/np058033l SF-295 1
16124759 10.1021/np058033l BXPC-3 1
16124759 10.1021/np058033l NCI-H460 1
16124759 10.1021/np058033l MCF7 1
16124759 10.1021/np058033l KM-20L2 1
16124759 10.1021/np058033l No relevant target 1

Data from ChEMBL 36 via Core Engine