| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4868207
Max Phase: Preclinical
Molecular Formula: C25H20N4OS
Molecular Weight: 424.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(SCc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C25H20N4OS/c1-30-19-13-11-18(12-14-19)22-15-23(24-26-20-9-5-6-10-21(20)27-24)29-25(28-22)31-16-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,27)
Standard InChI Key: BSHQLPADIVCQOU-UHFFFAOYSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Sclerotinia sclerotiorum 877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 424.53 | Molecular Weight (Monoisotopic): 424.1358 | AlogP: 5.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.35 | CX Basic pKa: 2.39 | CX LogP: 6.55 | CX LogD: 6.55 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: -1.21 |
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):