| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272943
Max Phase: Preclinical
Molecular Formula: C17H15ClN2OS
Molecular Weight: 330.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=CC(c3ccccc3Cl)NC(=S)N2)cc1
Standard InChI: InChI=1S/C17H15ClN2OS/c1-21-12-8-6-11(7-9-12)15-10-16(20-17(22)19-15)13-4-2-3-5-14(13)18/h2-10,16H,1H3,(H2,19,20,22)
Standard InChI Key: OICOYDWGIKMLCE-UHFFFAOYSA-N
Associated Targets(non-human)
Callosobruchus chinensis 111 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 330.84 | Molecular Weight (Monoisotopic): 330.0594 | AlogP: 3.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 33.29 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.66 |
References
| 1. Upadhyay A, Gopal M, Srivastava C, Pandey ND. (2011) Synthesis and insecticidal activity of 3,4-dihydropyrimidine-2(1H)-thiones against the pulse beetle, Callosobruchus chinensis, 36 (4): [10.1584/jpestics.G11-13] |
Source
Source(1):