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ID: ALA376018
Max Phase: Preclinical
Molecular Formula: C16H15BrN2O3S
Molecular Weight: 395.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(CNO)c2cc(Br)ccc2n1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C16H15BrN2O3S/c1-11-15(10-18-20)14-9-12(17)7-8-16(14)19(11)23(21,22)13-5-3-2-4-6-13/h2-9,18,20H,10H2,1H3
Standard InChI Key: COOAHIHXYGMJJU-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: 395.28 | Molecular Weight (Monoisotopic): 393.9987 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.79 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.99 |
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):