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Compound Detail

CHEMBL1945749

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O=C(Cn1ccnc1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1945749
Phase Preclinical
Structure Type MOL
InChI Key KGMJHINKQMWNES-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
2.06
ALogP
5
HBA
0
HBD
69.0
PSA (Ų)
0.81
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 C12H9F3N2O3S
MW 318.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.65

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
22280820 10.1016/j.ejmech.2012.01.002 Nitric oxide synthase, inducible 1
22280820 10.1016/j.ejmech.2012.01.002 Nitric oxide synthase 3 1
22280820 10.1016/j.ejmech.2012.01.002 Nitric oxide synthase 1 1

Data from ChEMBL 36 via Core Engine