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ID: ALA261348
Max Phase: Preclinical
Molecular Formula: C23H18ClNO2
Molecular Weight: 375.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(OCc2ccc3ccccc3c2)ccn1Cc1ccccc1Cl
Standard InChI: InChI=1S/C23H18ClNO2/c24-22-8-4-3-7-20(22)15-25-12-11-21(14-23(25)26)27-16-17-9-10-18-5-1-2-6-19(18)13-17/h1-14H,15-16H2
Standard InChI Key: GZCQMBPYHYUNPY-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: 375.86 | Molecular Weight (Monoisotopic): 375.1026 | AlogP: 5.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.15 |
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):