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Compound Detail

CHEMBL2289465

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COP(=O)(OC)C(OC(=O)COc1cccc(C(F)(F)F)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289465
Phase Preclinical
Structure Type MOL
InChI Key GDQIEMYYSPUKAM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
4.21
ALogP
7
HBA
0
HBD
84.0
PSA (Ų)
0.47
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 C17H17F3NO6P
MW 419.29
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.22

Literature References

PubMed DOI Target Context # Activities
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