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ID: ALA220470
Max Phase: Preclinical
Molecular Formula: C15H22N2O4
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)CN(O)C=O
Standard InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)16-13(10-17(20)11-18)9-12-7-5-4-6-8-12/h4-8,11,13,20H,9-10H2,1-3H3,(H,16,19)
Standard InChI Key: WLOCWKYZMRXKHU-UHFFFAOYSA-N
Associated Targets(Human)
Peptide deformylase mitochondrial 169 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Bacillus subtilis 32866 Activities
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Peptide deformylase 1A, chloroplastic 24 Activities
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Peptide deformylase 311 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: 294.35 | Molecular Weight (Monoisotopic): 294.1580 | AlogP: 1.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.34 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: -0.45 |
References
| 1. Boularot A, Giglione C, Petit S, Duroc Y, Alves de Sousa R, Larue V, Cresteil T, Dardel F, Artaud I, Meinnel T.. (2007) Discovery and refinement of a new structural class of potent peptide deformylase inhibitors., 50 (1): [PMID:17201406] [10.1021/jm060910c] |
Source
Source(1):