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ID: ALA216194
Max Phase: Preclinical
Molecular Formula: C22H13Cl3N2O3
Molecular Weight: 459.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=C(O)c2ccccc2Cl)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H13Cl3N2O3/c23-13-5-9-15(10-6-13)26-21(29)19(20(28)17-3-1-2-4-18(17)25)22(30)27(26)16-11-7-14(24)8-12-16/h1-12,28H
Standard InChI Key: JWBPJCVPKNTSNJ-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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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: 459.72 | Molecular Weight (Monoisotopic): 457.9992 | AlogP: 5.91 | #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: 4.71 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -0.56 |
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):