| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289054
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1
Standard InChI: InChI=1S/C23H19N3O3S/c1-28-18-9-6-10-19(29-2)20(18)21(27)24-23-26-25-22(30-23)17-13-11-16(12-14-17)15-7-4-3-5-8-15/h3-14H,1-2H3,(H,24,26,27)
Standard InChI Key: AJPJPVIPTQYYDT-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: 417.49 | Molecular Weight (Monoisotopic): 417.1147 | AlogP: 5.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.73 | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -1.31 |
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):