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ID: ALA218925
Max Phase: Preclinical
Molecular Formula: C14H22N2O3
Molecular Weight: 266.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NC(CNO)Cc1ccccc1
Standard InChI: InChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-12(10-15-18)9-11-7-5-4-6-8-11/h4-8,12,15,18H,9-10H2,1-3H3,(H,16,17)
Standard InChI Key: PFLBOHOLVSXWMC-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: 266.34 | Molecular Weight (Monoisotopic): 266.1630 | AlogP: 2.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.71 | Np Likeness Score: -0.43 |
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):