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ID: ALA2385314
Max Phase: Preclinical
Molecular Formula: C26H35NO4
Molecular Weight: 425.57
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cc2c(cc1OC)C(CCCCCOC(=O)CCc1ccccc1)N(C)CC2
Standard InChI: InChI=1S/C26H35NO4/c1-27-16-15-21-18-24(29-2)25(30-3)19-22(21)23(27)12-8-5-9-17-31-26(28)14-13-20-10-6-4-7-11-20/h4,6-7,10-11,18-19,23H,5,8-9,12-17H2,1-3H3
Standard InChI Key: YTWKGNRJQABQSD-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: 425.57Molecular Weight (Monoisotopic): 425.2566AlogP: 4.97#Rotatable Bonds: 11Polar Surface Area: 48.00Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 8.31CX LogP: 5.20CX LogD: 4.24Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.38Np Likeness Score: 0.49
References 1. Galán A, Moreno L, Párraga J, Serrano Á, Sanz MJ, Cortes D, Cabedo N.. (2013) Novel isoquinoline derivatives as antimicrobial agents., 21 (11): [PMID:23601815 ] [10.1016/j.bmc.2013.03.042 ]
