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Compound Detail

CHEMBL2289470

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COP(=O)([O-])C(O)c1ccco1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289470
Phase Preclinical
Structure Type MOL
InChI Key OOJSFVHSDCGWJG-UHFFFAOYSA-M
Parent Compound CHEMBL3139829
Active Moiety CHEMBL3139829
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

192.1
MW (Da)
1.10
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H8NaO5P
MW 214.09
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.35

Literature References

PubMed DOI Target Context # Activities
23398199 10.1021/jf305153h Brassica rapa subsp. oleifera 3
23398199 10.1021/jf305153h Pyruvate dehydrogenase complex 1
23398199 10.1021/jf305153h Pisum sativum 1
23398199 10.1021/jf305153h Brassica juncea 1
23398199 10.1021/jf305153h Oryza sativa 1
23398199 10.1021/jf305153h Echinochloa crus-galli 1
23398199 10.1021/jf305153h Amaranthus retroflexus 1

Data from ChEMBL 36 via Core Engine