ID: ALA2289588
Chembl Id: CHEMBL2289588
PubChem CID: 15008514
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O2S
Molecular Weight: 444.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(SC(C)C)cc3)cc2)c1Cl
Standard InChI: InChI=1S/C23H26ClN3O2S/c1-5-20-21(24)22(27(4)26-20)23(28)25-14-16-6-8-17(9-7-16)29-18-10-12-19(13-11-18)30-15(2)3/h6-13,15H,5,14H2,1-4H3,(H,25,28)
Standard InChI Key: UGXAKOXPWBUELZ-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: 444.00 | Molecular Weight (Monoisotopic): 443.1434 | AlogP: 5.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 1.32 | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.48 |
| 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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