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Compound Detail

CHEMBL58149

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COc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(CF)C=C2CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58149
Phase Preclinical
Structure Type MOL
InChI Key XGIOTZBUWCNJCW-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
2.75
ALogP
6
HBA
3
HBD
99.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F2N5O
MW 361.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.27

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
2666668 10.1021/jm00128a042 Dihydrofolate reductase type 1 1
2666668 10.1021/jm00128a042 Dihydrofolate reductase 1
2666668 10.1021/jm00128a042 Streptococcus pyogenes 1
2666668 10.1021/jm00128a042 Enterococcus faecalis 1
2666668 10.1021/jm00128a042 Streptococcus agalactiae 1
2666668 10.1021/jm00128a042 Staphylococcus aureus 1
2666668 10.1021/jm00128a042 Vibrio cholerae 1
2666668 10.1021/jm00128a042 Salmonella typhimurium 1
2666668 10.1021/jm00128a042 Unchecked 1
2666668 10.1021/jm00128a042 Shigella flexneri 1
2666668 10.1021/jm00128a042 Escherichia coli 1
2666668 10.1021/jm00128a042 Klebsiella pneumoniae 1
2666668 10.1021/jm00128a042 Klebsiella aerogenes 1
2666668 10.1021/jm00128a042 Proteus vulgaris 1

Data from ChEMBL 36 via Core Engine