| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA470771
Max Phase: Preclinical
Molecular Formula: C16H21NO2
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CNC(=O)/C=C/C=C/Cc1ccccc1
Standard InChI: InChI=1S/C16H21NO2/c1-16(2,19)13-17-15(18)12-8-4-7-11-14-9-5-3-6-10-14/h3-10,12,19H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+
Standard InChI Key: VQRMWYSVDQFYBE-HCFISPQYSA-N
Associated Targets(non-human)
Heliothis virescens 272 Activities
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: 259.35 | Molecular Weight (Monoisotopic): 259.1572 | AlogP: 2.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: 0.88 |
References
| 1. Latif Z, Hartley TG, Rice MJ, Waigh RD, Waterman PG.. (1998) Novel and insecticidal isobutylamides from dinosperma erythrococca, 61 (5): [PMID:9599259] [10.1021/np9705569] |
Source
Source(1):