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Compound Detail

CHEMBL4165917

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CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccc(C(=O)O)c3)cc2)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165917
Phase Preclinical
Structure Type MOL
InChI Key SEXQBCDEABBMFP-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
4.02
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N3O5
MW 447.37
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.64

Literature References

PubMed DOI Target Context # Activities
30347159 10.1021/acs.jmedchem.8b01512 Short transient receptor potential channel 1 & 3/Stromal interaction molecule 1/Calcium release-activated calcium channel protein 1 2
30347159 10.1021/acs.jmedchem.8b01512 Unchecked 1
30347159 10.1021/acs.jmedchem.8b01512 ADMET 1

Data from ChEMBL 36 via Core Engine