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ID: ALA2282131
Max Phase: Preclinical
Molecular Formula: C31H30N2O4
Molecular Weight: 494.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N1C(=O)C(NC(=O)/C=C/c2ccccc2)C1/C=C/c1ccccc1
Standard InChI: InChI=1S/C31H30N2O4/c1-2-37-31(36)27(22-25-16-10-5-11-17-25)33-26(20-18-23-12-6-3-7-13-23)29(30(33)35)32-28(34)21-19-24-14-8-4-9-15-24/h3-21,26-27,29H,2,22H2,1H3,(H,32,34)/b20-18+,21-19+
Standard InChI Key: XUNNQLWJUYZCBM-FRCMOREXSA-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: 494.59 | Molecular Weight (Monoisotopic): 494.2206 | AlogP: 4.28 | #Rotatable Bonds: 10 |
| 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: 12.85 | CX Basic pKa: | CX LogP: 5.31 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.05 |
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):