| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4847789
Max Phase: Preclinical
Molecular Formula: C18H13FN4S
Molecular Weight: 336.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1nc(-c2ccc(F)cc2)cc(-c2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C18H13FN4S/c1-24-18-22-15(11-6-8-12(19)9-7-11)10-16(23-18)17-20-13-4-2-3-5-14(13)21-17/h2-10H,1H3,(H,20,21)
Standard InChI Key: BBOWHUYJHDBEFP-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 |
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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: 336.40 | Molecular Weight (Monoisotopic): 336.0845 | AlogP: 4.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.41 | CX LogP: 5.23 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.56 |
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):