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ID: ALA2385311
Max Phase: Preclinical
Molecular Formula: C24H30FNO4
Molecular Weight: 415.51
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1cc2c(cc1OC)C(CCCCCOC(=O)c1ccc(F)cc1)N(C)CC2
Standard InChI: InChI=1S/C24H30FNO4/c1-26-13-12-18-15-22(28-2)23(29-3)16-20(18)21(26)7-5-4-6-14-30-24(27)17-8-10-19(25)11-9-17/h8-11,15-16,21H,4-7,12-14H2,1-3H3
Standard InChI Key: ZPWZWAKYHYGBLT-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: 415.51Molecular Weight (Monoisotopic): 415.2159AlogP: 4.79#Rotatable Bonds: 9Polar 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: 5.11CX LogD: 4.15Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.44Np Likeness Score: 0.15
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 ]
