| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2269970
Max Phase: Preclinical
Molecular Formula: C22H30ClN3O4
Molecular Weight: 435.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2c(Cl)c(C)nn2C)c(C)c1
Standard InChI: InChI=1S/C22H30ClN3O4/c1-6-19(27)26(22(28)21-20(23)16(4)24-25(21)5)11-13-30-18-9-8-17(14-15(18)3)10-12-29-7-2/h8-9,14H,6-7,10-13H2,1-5H3
Standard InChI Key: XMZWZQLZWDRPTG-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 |
|---|
Properties
| Molecular Weight: 435.95 | Molecular Weight (Monoisotopic): 435.1925 | AlogP: 3.73 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.33 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.24 |
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):