| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2269961
Max Phase: Preclinical
Molecular Formula: C22H33N3O3
Molecular Weight: 387.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCc1ccc(OCCNC(=O)c2cc(C(C)(C)C)nn2C)c(C)c1
Standard InChI: InChI=1S/C22H33N3O3/c1-7-27-12-10-17-8-9-19(16(2)14-17)28-13-11-23-21(26)18-15-20(22(3,4)5)24-25(18)6/h8-9,14-15H,7,10-13H2,1-6H3,(H,23,26)
Standard InChI Key: ZWKMBMKVMSSTSO-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 |
|---|
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: 387.52 | Molecular Weight (Monoisotopic): 387.2522 | AlogP: 3.41 | #Rotatable Bonds: 9 |
| 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: | CX Basic pKa: 1.83 | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.43 |
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):