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ID: ALA2096735
Max Phase: Preclinical
Molecular Formula: C23H16Cl2N2O4
Molecular Weight: 455.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)c2c(O)n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1
Standard InChI: InChI=1S/C23H16Cl2N2O4/c1-31-19-12-2-14(3-13-19)21(28)20-22(29)26(17-8-4-15(24)5-9-17)27(23(20)30)18-10-6-16(25)7-11-18/h2-13,29H,1H3
Standard InChI Key: HIIFQIMJGPONBP-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: 455.30 | Molecular Weight (Monoisotopic): 454.0487 | AlogP: 4.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.46 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.90 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 3.37 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -0.51 |
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] |
| 2. 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] |
| 3. Srivastava AK, Pathak VK, Archana, Jaiswala M, Agrawal VK. (2011) QSAR analysis of Mur B inhibitors with antibacterial properties discussing role of physico-chemical parameters, 20 (9): [10.1007/s00044-010-9499-7] |
Source
Source(1):