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ID: ALA4281423
Max Phase: Preclinical
Molecular Formula: C27H22F3N3O9S
Molecular Weight: 472.48
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccc(-n2n[n+](-c3ccc(OC)c(OC)c3)c3c2C(=O)c2ccccc2C3=O)cc1OC.O=S(=O)([O-])C(F)(F)F
Standard InChI: InChI=1S/C26H22N3O6.CHF3O3S/c1-32-19-11-9-15(13-21(19)34-3)28-23-24(26(31)18-8-6-5-7-17(18)25(23)30)29(27-28)16-10-12-20(33-2)22(14-16)35-4;2-1(3,4)8(5,6)7/h5-14H,1-4H3;(H,5,6,7)/q+1;/p-1
Standard InChI Key: PVLBKKUMXXOTHZ-UHFFFAOYSA-M
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: 472.48Molecular Weight (Monoisotopic): 472.1503AlogP: 2.96#Rotatable Bonds: 6Polar Surface Area: 92.76Molecular Species: NEUTRALHBA: 8HBD: 0#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 0.99CX LogD: 0.99Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.35Np Likeness Score: -0.31
References 1. Subedi YP, Alfindee MN, Shrestha JP, Chang CT.. (2018) Tuning the biological activity of cationic anthraquinone analogues specifically toward Staphylococcus aureus., 157 [PMID:30130717 ] [10.1016/j.ejmech.2018.08.018 ]
