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Compound Detail

CHEMBL559271

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O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559271
Phase Preclinical
Structure Type MOL
InChI Key HKZVOVXCSIZDAJ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

282.2
MW (Da)
3.23
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.94
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 C13H9F3N2O2
MW 282.22
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.01

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.016 - Rattus norvegicus
Fu 0.008 - Homo sapiens

Literature References

PubMed DOI Target Context # Activities
19469556 10.1021/jm9005065 Metabotropic glutamate receptor 4 6
19469556 10.1021/jm9005065 Plasma 2
19469556 10.1021/jm9005065 Liver microsomes 2

Data from ChEMBL 36 via Core Engine