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ID: ALA2269962
Max Phase: Preclinical
Molecular Formula: C19H26ClN3O3
Molecular Weight: 379.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(C)nn2C)c(C)c1
Standard InChI: InChI=1S/C19H26ClN3O3/c1-5-25-10-8-15-6-7-16(13(2)12-15)26-11-9-21-19(24)18-17(20)14(3)22-23(18)4/h6-7,12H,5,8-11H2,1-4H3,(H,21,24)
Standard InChI Key: YWHPBGSWQMRODW-UHFFFAOYSA-N
Associated Targets(non-human)
Oryzias latipes 115 Activities
Tetranychus urticae 2600 Activities
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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: 379.89 | Molecular Weight (Monoisotopic): 379.1663 | AlogP: 3.08 | #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: 13.15 | CX Basic pKa: 1.43 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.52 |
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):