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ID: ALA2282130
Max Phase: Preclinical
Molecular Formula: C22H22N2O4
Molecular Weight: 378.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1C(c2ccccc2)CC2C(NC(=O)c3ccccc3)C(=O)N21
Standard InChI: InChI=1S/C22H22N2O4/c1-2-28-22(27)19-16(14-9-5-3-6-10-14)13-17-18(21(26)24(17)19)23-20(25)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3,(H,23,25)
Standard InChI Key: OIQHMRNJBRQMSA-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus 1598 Activities
Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Bacillus subtilis 32866 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: 378.43 | Molecular Weight (Monoisotopic): 378.1580 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.36 | CX LogD: 2.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -0.12 |
References
| 1. Jarrahpour A, Sheikh J, El-Mounsi I, Mouhoub R, Hadda TB. (2013) Computational evaluation and experimental verification of antibacterial activity of some -lactams: advantages and limitations, 22 (3): [10.1007/s00044-012-0126-7] |
Source
Source(1):