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ID: ALA2289352
Max Phase: Preclinical
Molecular Formula: C23H22N4O2
Molecular Weight: 386.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C#N)cc2)cc1
Standard InChI: InChI=1S/C23H22N4O2/c1-15-3-12-20-21(15)26-27(2)22(20)23(28)25-14-17-6-10-19(11-7-17)29-18-8-4-16(13-24)5-9-18/h4-11,15H,3,12,14H2,1-2H3,(H,25,28)
Standard InChI Key: UDKBGMNTULYEFF-UHFFFAOYSA-N
Associated Targets(non-human)
Nephotettix cincticeps 805 Activities
Tetranychus urticae 2600 Activities
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Plutella xylostella 1838 Activities
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Myzus persicae 1112 Activities
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Nilaparvata lugens 786 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 |
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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: 386.46 | Molecular Weight (Monoisotopic): 386.1743 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.94 | 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: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.06 |
References
| 1. OKADA I, OKUI S, WADA M, TAKAHASHI Y. (1996) Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives, 21 (3): [10.1584/jpestics.21.305] |
Source
Source(1):