| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2269975
Max Phase: Preclinical
Molecular Formula: C22H31N3O4
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2cc(CC)nn2C)c(C)c1
Standard InChI: InChI=1S/C22H31N3O4/c1-6-19-15-20(24(5)23-19)22(27)25(17(4)26)11-13-29-21-9-8-18(14-16(21)3)10-12-28-7-2/h8-9,14-15H,6-7,10-13H2,1-5H3
Standard InChI Key: TYBOVRAUBCDOSB-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: 401.51 | Molecular Weight (Monoisotopic): 401.2315 | AlogP: 2.94 | #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: 1.94 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.09 |
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):