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Compound Detail

CHEMBL4522353

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O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4522353
Phase Preclinical
Structure Type MOL
InChI Key YLWPBSHHIXLJFZ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
5.97
ALogP
1
HBA
1
HBD
36.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19F3N2O
MW 420.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.83

Literature References

PubMed DOI Target Context # Activities
27280693 10.1021/acs.jmedchem.6b00035 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
27280693 10.1021/acs.jmedchem.6b00035 No relevant target 1
27280693 10.1021/acs.jmedchem.6b00035 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine