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ID: ALA5288212
Max Phase: Preclinical
Molecular Formula: C18H16Cl2N4O4S
Molecular Weight: 455.32
Associated Items:
Representations Canonical SMILES: Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
Standard InChI: InChI=1S/C18H16Cl2N4O4S/c1-8-12(19)13(20)15(21-8)16(25)23-18-22-14-10(24-2-4-28-5-3-24)6-9(17(26)27)7-11(14)29-18/h6-7,21H,2-5H2,1H3,(H,26,27)(H,22,23,25)
Standard InChI Key: XMRMYIYEEWALOZ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 455.32Molecular Weight (Monoisotopic): 454.0269AlogP: 4.03#Rotatable Bonds: 4Polar Surface Area: 107.55Molecular Species: ACIDHBA: 6HBD: 3#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.35CX Basic pKa: CX LogP: 3.84CX LogD: 0.92Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.55Np Likeness Score: -1.78
References 1. Durcik M, Cotman AE, Toplak Ž, Možina Š, Skok Ž, Szili PE, Czikkely M, Maharramov E, Vu TH, Piras MV, Zidar N, Ilaš J, Zega A, Trontelj J, Pardo LA, Hughes D, Huseby D, Berruga-Fernández T, Cao S, Simoff I, Svensson R, Korol SV, Jin Z, Vicente F, Ramos MC, Mundy JEA, Maxwell A, Stevenson CEM, Lawson DM, Glinghammar B, Sjöström E, Bohlin M, Oreskär J, Alvér S, Janssen GV, Sterk GJ, Kikelj D, Pal C, Tomašič T, Peterlin Mašič L.. (2023) New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and In Vivo Efficacy against Vancomycin-Intermediate Staphylococcus aureus ., 66 (6): [PMID:36877255 ] [10.1021/acs.jmedchem.2c01905 ]