| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4855995
Max Phase: Preclinical
Molecular Formula: C22H22N4OS
Molecular Weight: 390.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCSc1nc(-c2ccc(OC)cc2)cc(-c2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C22H22N4OS/c1-3-4-13-28-22-25-19(15-9-11-16(27-2)12-10-15)14-20(26-22)21-23-17-7-5-6-8-18(17)24-21/h5-12,14H,3-4,13H2,1-2H3,(H,23,24)
Standard InChI Key: BAKUDWFICNKJDZ-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 |
|---|
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: 390.51 | Molecular Weight (Monoisotopic): 390.1514 | AlogP: 5.59 | #Rotatable Bonds: 7 |
| 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: 2.42 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -1.19 |
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):