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Compound Detail

CHEMBL1314112

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Cc1c(C(O)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C.O=C([O-])C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1314112
Phase Preclinical
Structure Type MOL
InChI Key YNJDLWXMXBYYTP-UHFFFAOYSA-M
Parent Compound CHEMBL1617373
Active Moiety CHEMBL1617373
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.36
ALogP
2
HBA
1
HBD
28.5
PSA (Ų)
0.57
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 C24H21F3N2O3
MW 442.44
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.44

Literature References

PubMed DOI Target Context # Activities
24171469 10.1021/jm400904m Neuropeptide S receptor 3

Data from ChEMBL 36 via Core Engine