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ID: ALA386468
Max Phase: Preclinical
Molecular Formula: C19H17BrN2O4
Molecular Weight: 417.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNO)Cc1cn(C(=O)OCc2ccccc2)c2ccc(Br)cc12
Standard InChI: InChI=1S/C19H17BrN2O4/c20-15-6-7-18-17(9-15)14(8-16(23)10-21-25)11-22(18)19(24)26-12-13-4-2-1-3-5-13/h1-7,9,11,21,25H,8,10,12H2
Standard InChI Key: CAIPZMOYYGITFD-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: 417.26 | Molecular Weight (Monoisotopic): 416.0372 | AlogP: 3.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.55 |
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):