ID: ALA2289358
Chembl Id: CHEMBL2289358
PubChem CID: 15008420
Max Phase: Preclinical
Molecular Formula: C23H22F3N3O2
Molecular Weight: 429.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nc2c(c1C(=O)NCc1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)CCCC2
Standard InChI: InChI=1S/C23H22F3N3O2/c1-29-21(19-4-2-3-5-20(19)28-29)22(30)27-14-15-6-10-17(11-7-15)31-18-12-8-16(9-13-18)23(24,25)26/h6-13H,2-5,14H2,1H3,(H,27,30)
Standard InChI Key: OASLEYJZIFAJMY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 429.44 | Molecular Weight (Monoisotopic): 429.1664 | AlogP: 5.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.94 | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -1.31 |
| 1. OKADA I, OKUI S, WADA M, TAKAHASHI Y. (1996) Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives, 21 (3): [10.1584/jpestics.21.305] |
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