| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272946
Max Phase: Preclinical
Molecular Formula: C18H18N2OS
Molecular Weight: 310.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2C=C(c3ccc(C)cc3)NC(=S)N2)cc1
Standard InChI: InChI=1S/C18H18N2OS/c1-12-3-5-13(6-4-12)16-11-17(20-18(22)19-16)14-7-9-15(21-2)10-8-14/h3-11,17H,1-2H3,(H2,19,20,22)
Standard InChI Key: LYWHJBJIWRDEGC-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: 310.42 | Molecular Weight (Monoisotopic): 310.1140 | AlogP: 3.56 | #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: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.50 |
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):