| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2269963
Max Phase: Preclinical
Molecular Formula: C20H28ClN3O3
Molecular Weight: 393.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(CC)nn2C)c(C)c1
Standard InChI: InChI=1S/C20H28ClN3O3/c1-5-16-18(21)19(24(4)23-16)20(25)22-10-12-27-17-8-7-15(13-14(17)3)9-11-26-6-2/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,25)
Standard InChI Key: LKLXKLCCOVSCDG-UHFFFAOYSA-N
Associated Targets(non-human)
Oryzias latipes 115 Activities
Tetranychus urticae 2600 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 393.92 | Molecular Weight (Monoisotopic): 393.1819 | AlogP: 3.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 1.32 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.29 |
References
| 1. OBATA T, FUJII K, FUNAKI E, TSUTSUMIUTI K, OHOKA A, SUIZU S, KANETSUKI Y. (1999) Synthesis and Selective Bioactivity of New Pyrazolecarboxamide Derivatives, 24 (1): [10.1584/jpestics.24.33] |
Source
Source(1):