| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289041
Max Phase: Preclinical
Molecular Formula: C16H12ClN3O2S
Molecular Weight: 345.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
Standard InChI: InChI=1S/C16H12ClN3O2S/c1-22-13-5-3-2-4-12(13)14(21)18-16-20-19-15(23-16)10-6-8-11(17)9-7-10/h2-9H,1H3,(H,18,20,21)
Standard InChI Key: OEZKKHSTGOOROK-UHFFFAOYSA-N
Associated Targets(non-human)
Chilo suppressalis 440 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: 345.81 | Molecular Weight (Monoisotopic): 345.0339 | AlogP: 4.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.36 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: -2.10 |
References
| 1. NAKAGAWA Y, NISHIMURA K, IZUMI K, KINOSHITA K, KIMURA T, KURIHARA N, FUJITA T. (1996) Quantitative Structure-Activity Relationships of Larvicidal N-[5-(Substituted phenyl)-1, 3, 4-thiadiazol-2-yl]-benzamides in the Inhibition of N-Acetylglucosamine Incorporation into a Cultured Integument System, 21 (2): [10.1584/jpestics.21.195] |
Source
Source(1):