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ID: ALA407637
Max Phase: Preclinical
Molecular Formula: C19H18N2O5
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(Cn2ccc(OCc3ccccc3)cc2=O)on1
Standard InChI: InChI=1S/C19H18N2O5/c1-2-24-19(23)17-10-16(26-20-17)12-21-9-8-15(11-18(21)22)25-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
Standard InChI Key: UNJSZXKNDISPCI-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: 354.36 | Molecular Weight (Monoisotopic): 354.1216 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.46 |
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):