| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289039
Max Phase: Preclinical
Molecular Formula: C15H9ClN4O3S
Molecular Weight: 360.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C15H9ClN4O3S/c16-10-7-5-9(6-8-10)14-18-19-15(24-14)17-13(21)11-3-1-2-4-12(11)20(22)23/h1-8H,(H,17,19,21)
Standard InChI Key: KRZFGJFGEXQYPT-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: 360.78 | Molecular Weight (Monoisotopic): 360.0084 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.97 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -2.43 |
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):