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ID: ALA403703
Max Phase: Preclinical
Molecular Formula: C20H15ClN2O2
Molecular Weight: 350.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(COc2ccn(Cc3ccccc3Cl)c(=O)c2)cc1
Standard InChI: InChI=1S/C20H15ClN2O2/c21-19-4-2-1-3-17(19)13-23-10-9-18(11-20(23)24)25-14-16-7-5-15(12-22)6-8-16/h1-11H,13-14H2
Standard InChI Key: HXAFECGSNVCNLM-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase [NADH] 35 Activities
Bacillus anthracis 2936 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: 350.81 | Molecular Weight (Monoisotopic): 350.0822 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.64 |
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):