| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272940
Max Phase: Preclinical
Molecular Formula: C16H13ClN2S
Molecular Weight: 300.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1NC(c2ccccc2)=CC(c2ccccc2Cl)N1
Standard InChI: InChI=1S/C16H13ClN2S/c17-13-9-5-4-8-12(13)15-10-14(18-16(20)19-15)11-6-2-1-3-7-11/h1-10,15H,(H2,18,19,20)
Standard InChI Key: XMVFLDOQVNPPKF-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: 300.81 | Molecular Weight (Monoisotopic): 300.0488 | AlogP: 3.90 | #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: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.69 |
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):