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ID: ALA3194044
Max Phase: Preclinical
Molecular Formula: C19H22N2O3
Molecular Weight: 326.40
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(CCCC(=O)N/N=C/c2ccccc2OC)cc1
Standard InChI: InChI=1S/C19H22N2O3/c1-23-17-12-10-15(11-13-17)6-5-9-19(22)21-20-14-16-7-3-4-8-18(16)24-2/h3-4,7-8,10-14H,5-6,9H2,1-2H3,(H,21,22)/b20-14+
Standard InChI Key: LSXYAGUSDHNGEN-XSFVSMFZSA-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
Properties Molecular Weight: 326.40Molecular Weight (Monoisotopic): 326.1630AlogP: 3.18#Rotatable Bonds: 8Polar Surface Area: 59.92Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 11.85CX Basic pKa: 1.41CX LogP: 3.52CX LogD: 3.52Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.60Np Likeness Score: -1.16
References 1. PubChem BioAssay data set,
