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ID: ALA2282138
Max Phase: Preclinical
Molecular Formula: C30H27N3O5
Molecular Weight: 509.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N1C(=O)C(NN2C(=O)c3ccccc3C2=O)C1/C=C/c1ccccc1
Standard InChI: InChI=1S/C30H27N3O5/c1-2-38-30(37)25(19-21-13-7-4-8-14-21)32-24(18-17-20-11-5-3-6-12-20)26(29(32)36)31-33-27(34)22-15-9-10-16-23(22)28(33)35/h3-18,24-26,31H,2,19H2,1H3/b18-17+
Standard InChI Key: LIGSDZPLMXWIHO-ISLYRVAYSA-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: 509.56 | Molecular Weight (Monoisotopic): 509.1951 | AlogP: 3.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.09 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -0.24 |
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):