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Compound Detail

CHEMBL4170286

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O=C(Nc1cccc(C(F)(F)F)c1)c1nn(CC2CC2)nc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170286
Phase Preclinical
Structure Type MOL
InChI Key XIIFYYUKZDSLTK-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
2.66
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13F3N4O2
MW 326.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.64

Literature References

PubMed DOI Target Context # Activities
28881288 10.1016/j.ejmech.2017.08.046 Aldo-keto reductase family 1 member C3 3
28881288 10.1016/j.ejmech.2017.08.046 Aldo-keto reductase family 1 member C2 1
28881288 10.1016/j.ejmech.2017.08.046 Unchecked 1

Data from ChEMBL 36 via Core Engine