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ID: ALA2261387
Max Phase: Preclinical
Molecular Formula: C21H24N2O4
Molecular Weight: 368.43
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCOC(=O)C1CC(c2ccc(OCCc3ccc(CC)cn3)cc2)=NO1
Standard InChI: InChI=1S/C21H24N2O4/c1-3-15-5-8-17(22-14-15)11-12-26-18-9-6-16(7-10-18)19-13-20(27-23-19)21(24)25-4-2/h5-10,14,20H,3-4,11-13H2,1-2H3
Standard InChI Key: USRDFVHLJMECJO-UHFFFAOYSA-N
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
Properties Molecular Weight: 368.43Molecular Weight (Monoisotopic): 368.1736AlogP: 3.32#Rotatable Bonds: 8Polar Surface Area: 70.01Molecular Species: NEUTRALHBA: 6HBD: 0#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 5.64CX LogP: 3.67CX LogD: 3.67Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.67Np Likeness Score: -1.00
References 1. Gaonkar S, Rai KL, Prabhuswamy B. (2006) Synthesis of novel 3-[5-ethyl-2-(2-phenoxy-ethyl)-pyridin]-5-substituted isoxazoline libraries via 1,3-dipolar cycloaddition and evaluation of antimicrobial activities, 15 (7): [10.1007/s00044-006-0015-z ]
