| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA406046
Max Phase: Preclinical
Molecular Formula: C12H10ClNO3
Molecular Weight: 251.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Oc2ccccc2Cl)c[n+]1[O-]
Standard InChI: InChI=1S/C12H10ClNO3/c1-16-12-7-6-9(8-14(12)15)17-11-5-3-2-4-10(11)13/h2-8H,1H3
Standard InChI Key: LAJHSKJBVMXCHZ-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase [NADH] 35 Activities
Bacillus anthracis 2936 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 251.67 | Molecular Weight (Monoisotopic): 251.0349 | AlogP: 2.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -0.55 |
References
| 1. Tipparaju SK, Joyasawal S, Forrester S, Mulhearn DC, Pegan S, Johnson ME, Mesecar AD, Kozikowski AP.. (2008) Design and synthesis of 2-pyridones as novel inhibitors of the Bacillus anthracis enoyl-ACP reductase., 18 (12): [PMID:18499454] [10.1016/j.bmcl.2008.05.004] |
Source
Source(1):