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Compound Detail

CHEMBL485996

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COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)CC(=O)[O-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485996
Phase Preclinical
Structure Type MOL
InChI Key YWCUGBKFLQVYKM-VMAAOKIQSA-M
Parent Compound CHEMBL1208040
Active Moiety CHEMBL1208040
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
2.34
ALogP
7
HBA
3
HBD
129.3
PSA (Ų)
0.56
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 C21H21N2NaO7
MW 436.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.37

Literature References

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

Data from ChEMBL 36 via Core Engine