ID: ALA2287716
Chembl Id: CHEMBL2287716
PubChem CID: 76320176
Max Phase: Preclinical
Molecular Formula: C16H23NO
Molecular Weight: 245.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C#CC#CCCCC/C=C/C(=O)NC[C@H](C)CC
Standard InChI: InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12+/t15-/m1/s1
Standard InChI Key: GVXYCOGZGQWTFZ-RDRICISKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 245.37 | Molecular Weight (Monoisotopic): 245.1780 | AlogP: 2.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: 1.43 |
| 1. Moreno SC, Carvalho GA, Picanço MC, Morais EG, Pereira RM.. (2012) Bioactivity of compounds from Acmella oleracea against Tuta absoluta (Meyrick) (Lepidoptera: Gelechiidae) and selectivity to two non-target species., 68 (3): [PMID:21953851] [10.1002/ps.2274] |
Source(1):
