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ID: ALA5273526
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O4S
Molecular Weight: 420.88
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)cc1Cl
Standard InChI: InChI=1S/C18H17ClN4O4S/c1-9-11(19)8-12(20-9)16(24)22-18-21-15-13(23-2-4-27-5-3-23)6-10(17(25)26)7-14(15)28-18/h6-8,20H,2-5H2,1H3,(H,25,26)(H,21,22,24)
Standard InChI Key: GXFKRANMBAXIIR-UHFFFAOYSA-N
Associated Targets(non-human)
Enterococcus faecium 13803 Activities
Enterococcus faecalis 29875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.88 | Molecular Weight (Monoisotopic): 420.0659 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.55 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.35 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 0.32 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -1.83 |
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] |
Source
Source(1):