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ID: ALA218819
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(CC(=O)NO)Cc1ccccc1
Standard InChI: InChI=1S/C15H22N2O4/c1-15(2,3)21-14(19)16-12(10-13(18)17-20)9-11-7-5-4-6-8-11/h4-8,12,20H,9-10H2,1-3H3,(H,16,19)(H,17,18)
Standard InChI Key: AAPJLBRICCNLJH-UHFFFAOYSA-N
Associated Targets(Human)
Peptide deformylase mitochondrial 169 Activities
Associated Targets(non-human)
Peptide deformylase 1A, chloroplastic 24 Activities
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Peptide deformylase 311 Activities
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Escherichia coli 133304 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: 294.35 | Molecular Weight (Monoisotopic): 294.1580 | AlogP: 2.02 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.27 |
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):