| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268813
Max Phase: Preclinical
Molecular Formula: C16H17NO3
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2ccccc2)cc1OC
Standard InChI: InChI=1S/C16H17NO3/c1-19-14-9-8-12(10-15(14)20-2)11-17-16(18)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,17,18)
Standard InChI Key: ODSOSJXLGRPHPR-UHFFFAOYSA-N
Associated Targets(non-human)
NADH-ubiquinone oxidoreductase chain 1 124 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: 271.32 | Molecular Weight (Monoisotopic): 271.1208 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.87 |
References
| 1. Satoh T, Miyoshi H, Sakamoto K, Iwamura H.. (1996) Comparison of the inhibitory action of synthetic capsaicin analogues with various NADH-ubiquinone oxidoreductases., 1273 (1): [PMID:8573592] [10.1016/0005-2728(95)00131-x] |
Source
Source(1):