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ID: ALA2282132
Max Phase: Preclinical
Molecular Formula: C30H30N2O5
Molecular Weight: 498.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1/C=C/c1ccccc1
Standard InChI: InChI=1S/C30H30N2O5/c1-2-36-30(35)26(20-23-14-8-4-9-15-23)32-25(19-18-22-12-6-3-7-13-22)28(29(32)34)31-27(33)21-37-24-16-10-5-11-17-24/h3-19,25-26,28H,2,20-21H2,1H3,(H,31,33)/b19-18+
Standard InChI Key: NMXNARSXNSPCMN-VHEBQXMUSA-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: 498.58 | Molecular Weight (Monoisotopic): 498.2155 | AlogP: 3.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.09 | CX Basic pKa: | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -0.45 |
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):