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ID: ALA5282842
Max Phase: Preclinical
Molecular Formula: C24H28FN7O8S
Molecular Weight: 593.59
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Standard InChI: InChI=1S/C24H28FN7O8S/c25-17-9-15-19(10-20(17)29-7-5-26-6-8-29)30(13-1-2-13)12-16(21(15)33)22(34)27-28-23(35)18-4-3-14-11-31(18)24(36)32(14)40-41(37,38)39/h9-10,12-14,18,26H,1-8,11H2,(H,27,34)(H,28,35)(H,37,38,39)/t14-,18+/m1/s1
Standard InChI Key: ZWRBMILGUFADAG-KDOFPFPSSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Staphylococcus aureus (210822 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Acinetobacter baumannii (41033 Activities)
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Beta-lactamase 2 (28 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: 593.59 | Molecular Weight (Monoisotopic): 593.1704 | AlogP: -0.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 182.62 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.97 | CX Basic pKa: 8.63 | CX LogP: -1.79 | CX LogD: -1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: -0.97 |
References
| 1. Kumar R, Pathania V, Kumar S, Kumar M, Nandanwar H, Maurya SK.. (2023) Synthesis of novel ciprofloxacin-avibactam conjugates for the development of second-generation non-β-lactam-β-lactamase inhibitors., 88 [PMID:37127102] [10.1016/j.bmcl.2023.129308] |
Source
Source(1):