ID: ALA2289583
Chembl Id: CHEMBL2289583
PubChem CID: 15008461
Max Phase: Preclinical
Molecular Formula: C21H19ClN4O2
Molecular Weight: 394.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C#N)cc3)cc2)c1Cl
Standard InChI: InChI=1S/C21H19ClN4O2/c1-3-18-19(22)20(26(2)25-18)21(27)24-13-15-6-10-17(11-7-15)28-16-8-4-14(12-23)5-9-16/h4-11H,3,13H2,1-2H3,(H,24,27)
Standard InChI Key: UHRJFCGLEWEJGW-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: 394.86 | Molecular Weight (Monoisotopic): 394.1197 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 1.32 | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
| 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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