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ID: ALA376222
Max Phase: Preclinical
Molecular Formula: C13H12BrNO2S
Molecular Weight: 326.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)SCC(=O)Cc1c[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C13H12BrNO2S/c1-8(16)18-7-11(17)4-9-6-15-13-3-2-10(14)5-12(9)13/h2-3,5-6,15H,4,7H2,1H3
Standard InChI Key: IEBMBTQOVCCIKR-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: 326.22 | Molecular Weight (Monoisotopic): 324.9772 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.94 | Np Likeness Score: -0.19 |
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):