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ID: ALA2261380
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCc1ccc(CCOc2ccc(C3=NOC(C(=O)OC)C3)cc2)nc1
Standard InChI: InChI=1S/C20H22N2O4/c1-3-14-4-7-16(21-13-14)10-11-25-17-8-5-15(6-9-17)18-12-19(26-22-18)20(23)24-2/h4-9,13,19H,3,10-12H2,1-2H3
Standard InChI Key: HPOBTQNDJBOVCB-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: 354.41Molecular Weight (Monoisotopic): 354.1580AlogP: 2.93#Rotatable Bonds: 7Polar 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: 3.32CX LogD: 3.31Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.72Np Likeness Score: -0.90
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 ]
