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ID: ALA216480
Max Phase: Preclinical
Molecular Formula: C11H11BrN2O2
Molecular Weight: 283.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNO)Cc1c[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C11H11BrN2O2/c12-8-1-2-11-10(4-8)7(5-13-11)3-9(15)6-14-16/h1-2,4-5,13-14,16H,3,6H2
Standard InChI Key: NCQVYDGJNIWPOA-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: 283.12 | Molecular Weight (Monoisotopic): 282.0004 | AlogP: 2.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.87 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.24 |
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):