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ID: ALA234667
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O3
Molecular Weight: 383.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO/C=C(/C(=O)OC)c1cc(Cl)ccc1Cn1cc(-c2ccccc2)nn1
Standard InChI: InChI=1S/C20H18ClN3O3/c1-26-13-18(20(25)27-2)17-10-16(21)9-8-15(17)11-24-12-19(22-23-24)14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3/b18-13+
Standard InChI Key: XWMUDOPICBVUAJ-QGOAFFKASA-N
Associated Targets(non-human)
Radish 446 Activities
Alternaria brassicae 109 Activities
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Alternaria brassicicola 24 Activities
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Aspergillus flavus 8875 Activities
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Fusarium oxysporum 3998 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: 383.84 | Molecular Weight (Monoisotopic): 383.1037 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.90 |
References
| 1. Chen H, Taylor JL, Abrams SR.. (2007) Design and synthesis of beta-methoxyacrylate analogues via click chemistry and biological evaluations., 17 (7): [PMID:17300931] [10.1016/j.bmcl.2007.01.021] |
Source
Source(1):