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ID: ALA4875976
Max Phase: Preclinical
Molecular Formula: C21H19FN4S
Molecular Weight: 378.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCSc1nc(-c2ccc(F)cc2)cc(-c2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C21H19FN4S/c1-2-3-12-27-21-25-18(14-8-10-15(22)11-9-14)13-19(26-21)20-23-16-6-4-5-7-17(16)24-20/h4-11,13H,2-3,12H2,1H3,(H,23,24)
Standard InChI Key: YIKDDBNRBKKHOZ-UHFFFAOYSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Sclerotinia sclerotiorum 877 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 378.48 | Molecular Weight (Monoisotopic): 378.1314 | AlogP: 5.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.39 | CX LogP: 6.45 | CX LogD: 6.45 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: -1.51 |
References
| 1. Sun C, Zhang S, Qian P, Li Y, Deng H, Ren W, Jiang L.. (2021) Synthesis and fungicidal activity of novel 2-(2-alkylthio-6-phenylpyrimidin-4-yl)-1H-benzimidazoles., 47 [PMID:34157391] [10.1016/j.bmcl.2021.128210] |
Source
Source(1):