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ID: ALA425454
Max Phase: Preclinical
Molecular Formula: C15H8Cl4N2O2
Molecular Weight: 390.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC(=O)N(c2ccc(Cl)c(Cl)c2)N1c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C15H8Cl4N2O2/c16-10-3-1-8(5-12(10)18)20-14(22)7-15(23)21(20)9-2-4-11(17)13(19)6-9/h1-6H,7H2
Standard InChI Key: KBOPONVQGFIHKE-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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Staphylococcus epidermidis (22802 Activities)
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Escherichia coli (133304 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: 390.05 | Molecular Weight (Monoisotopic): 387.9340 | AlogP: 4.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.62 | Molecular Species: ACID | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.41 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.69 |
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):