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.
ID: ALA2261631
Max Phase: Preclinical
Molecular Formula: C21H16F3N3O4
Molecular Weight: 431.37
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2
Standard InChI: InChI=1S/C21H16F3N3O4/c22-21(23,24)10-31-20(29)17-18-15-3-1-7-26(15)19(28)13-9-12(16-4-2-8-30-16)5-6-14(13)27(18)11-25-17/h2,4-6,8-9,11,15H,1,3,7,10H2/t15-/m0/s1
Standard InChI Key: GQIVRYNNTCEOBX-HNNXBMFYSA-N
Associated Targets(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
Properties Molecular Weight: 431.37Molecular Weight (Monoisotopic): 431.1093AlogP: 4.14#Rotatable Bonds: 3Polar Surface Area: 77.57Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 2.83CX LogP: 3.02CX LogD: 3.02Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.58Np Likeness Score: -0.87
References 1. Li X, Yu J, Atack JR, Cook JM. (2004) Development of Selective Ligands for Benzodiazepine Receptor Subtypes by Manipulating the Substituents at Positions 3- and 7- of Optically Active BzR Ligands, 13 (5): [10.1007/s00044-004-0033-7 ]
