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ID: ALA5282927
Max Phase: Preclinical
Molecular Formula: C19H18Cl2N4O4S
Molecular Weight: 469.35
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC[C@H]4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
Standard InChI: InChI=1S/C19H18Cl2N4O4S/c1-8-7-29-4-3-25(8)11-5-10(18(27)28)6-12-15(11)23-19(30-12)24-17(26)16-14(21)13(20)9(2)22-16/h5-6,8,22H,3-4,7H2,1-2H3,(H,27,28)(H,23,24,26)/t8-/m1/s1
Standard InChI Key: BYYFORUHJRHMMU-MRVPVSSYSA-N
Associated Targets(non-human)
Enterococcus faecium (13803 Activities)
Enterococcus faecalis (29875 Activities)
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Staphylococcus aureus (210822 Activities)
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gyrB DNA gyrase (2092 Activities)
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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Acinetobacter baumannii (41033 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Enterobacter cloacae (7976 Activities)
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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: 469.35 | Molecular Weight (Monoisotopic): 468.0426 | AlogP: 4.42 | #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: 4.26 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.48 |
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):