| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2273116
Max Phase: Preclinical
Molecular Formula: C26H29NO4
Molecular Weight: 419.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1OC
Standard InChI: InChI=1S/C26H29NO4/c1-26(2,3)20-9-13-22(14-10-20)31-21-11-7-19(8-12-21)25(28)27-17-18-6-15-23(29-4)24(16-18)30-5/h6-16H,17H2,1-5H3,(H,27,28)
Standard InChI Key: KGLXEKGIOSGJBJ-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: 419.52 | Molecular Weight (Monoisotopic): 419.2097 | AlogP: 5.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: -0.86 |
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):