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ID: ALA2282137
Max Phase: Preclinical
Molecular Formula: C23H21N3O6
Molecular Weight: 435.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N1C(=O)C(NN2C(=O)c3ccccc3C2=O)C1C=O
Standard InChI: InChI=1S/C23H21N3O6/c1-2-32-23(31)17(12-14-8-4-3-5-9-14)25-18(13-27)19(22(25)30)24-26-20(28)15-10-6-7-11-16(15)21(26)29/h3-11,13,17-19,24H,2,12H2,1H3
Standard InChI Key: GXWYGSHMALEUBV-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: 435.44 | Molecular Weight (Monoisotopic): 435.1430 | AlogP: 0.74 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.58 | CX Basic pKa: 0.51 | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -0.33 |
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):