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Compound Detail

CHEMBL27345

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NCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27345
Phase Preclinical
Structure Type MOL
InChI Key KRFSALMSGZXWCL-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
1.34
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.85
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 C18H20FN3O4
MW 361.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.82

Literature References

PubMed DOI Target Context # Activities
8388467 10.1021/jm00062a007 GABA-A receptor; anion channel 5
8388467 10.1021/jm00062a007 Staphylococcus aureus 3
8388467 10.1021/jm00062a007 Escherichia coli 3
8388467 10.1021/jm00062a007 Mus musculus 2
8388467 10.1021/jm00062a007 Streptococcus pneumoniae 1
8388467 10.1021/jm00062a007 Enterococcus faecalis 1
8388467 10.1021/jm00062a007 Pseudomonas aeruginosa 1
8388467 10.1021/jm00062a007 No relevant target 1
8388467 10.1021/jm00062a007 ADMET 1
- 10.1016/S0960-894X(97)00054-1 Staphylococcus aureus 1
- 10.1016/S0960-894X(97)00054-1 Streptococcus pneumoniae 1
- 10.1016/S0960-894X(97)00054-1 Escherichia coli 1

Data from ChEMBL 36 via Core Engine