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ID: ALA217448
Max Phase: Preclinical
Molecular Formula: C23H13Cl2F3N2O3
Molecular Weight: 493.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=C(O)c2cccc(C(F)(F)F)c2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H13Cl2F3N2O3/c24-15-4-8-17(9-5-15)29-21(32)19(22(33)30(29)18-10-6-16(25)7-11-18)20(31)13-2-1-3-14(12-13)23(26,27)28/h1-12,31H
Standard InChI Key: LLMJYNCTQQYEBC-UHFFFAOYSA-N
Associated Targets(non-human)
murB UDP-N-acetylmuramate dehydrogenase (113 Activities)
Staphylococcus aureus (210822 Activities)
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Enterococcus faecalis (29875 Activities)
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Streptococcus pneumoniae (31063 Activities)
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Escherichia coli (133304 Activities)
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Staphylococcus epidermidis (22802 Activities)
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Candida albicans (78123 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 493.27 | Molecular Weight (Monoisotopic): 492.0255 | AlogP: 6.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.07 | CX Basic pKa: | CX LogP: 5.65 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.76 |
References
| 1. Gilbert AM, Failli A, Shumsky J, Yang Y, Severin A, Singh G, Hu W, Keeney D, Petersen PJ, Katz AH.. (2006) Pyrazolidine-3,5-diones and 5-hydroxy-1H-pyrazol-3(2H)-ones, inhibitors of UDP-N-acetylenolpyruvyl glucosamine reductase., 49 (20): [PMID:17004716] [10.1021/jm060499t] |
Source
Source(1):