| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272941
Max Phase: Preclinical
Molecular Formula: C16H12Cl2N2S
Molecular Weight: 335.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1NC(c2ccc(Cl)cc2)=CC(c2ccccc2Cl)N1
Standard InChI: InChI=1S/C16H12Cl2N2S/c17-11-7-5-10(6-8-11)14-9-15(20-16(21)19-14)12-3-1-2-4-13(12)18/h1-9,15H,(H2,19,20,21)
Standard InChI Key: OCGNLORYICNOJD-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: 335.26 | Molecular Weight (Monoisotopic): 334.0098 | AlogP: 4.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -0.84 |
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):