The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
SID17433767 ID: ALA1567791
Chembl Id: CHEMBL1567791
Cas Number: 524033-40-7
PubChem CID: 2930995
Max Phase: Preclinical
Molecular Formula: C16H14F3N3O3
Molecular Weight: 353.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccccc1
Standard InChI: InChI=1S/C16H14F3N3O3/c17-16(18,19)13-10-12(22(24)25)6-7-14(13)20-8-9-21-15(23)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2,(H,21,23)
Standard InChI Key: LUJDPMMSYZQCHA-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 353.30Molecular Weight (Monoisotopic): 353.0987AlogP: 3.46#Rotatable Bonds: 6Polar Surface Area: 84.27Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.42CX LogP: 3.14CX LogD: 3.14Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.47Np Likeness Score: -1.76
References 1. PubChem BioAssay data set, 2. Bedoya M, Rinné S, Kiper AK, Decher N, González W, Ramírez D.. (2019) TASK Channels Pharmacology: New Challenges in Drug Design., 62 (22): [PMID:31260312 ] [10.1021/acs.jmedchem.9b00248 ]
