| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2289050
Max Phase: Preclinical
Molecular Formula: C18H14F3N3O3S
Molecular Weight: 409.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1
Standard InChI: InChI=1S/C18H14F3N3O3S/c1-26-12-4-3-5-13(27-2)14(12)15(25)22-17-24-23-16(28-17)10-6-8-11(9-7-10)18(19,20)21/h3-9H,1-2H3,(H,22,24,25)
Standard InChI Key: RFHCVACSKBMWSO-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: 409.39 | Molecular Weight (Monoisotopic): 409.0708 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.69 |
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):