ID: ALA2273104
Max Phase: Preclinical
Molecular Formula: C21H35NO3
Molecular Weight: 349.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)NCc1cc(OC)cc(OC)c1
Standard InChI: InChI=1S/C21H35NO3/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-18-14-19(24-2)16-20(15-18)25-3/h14-16H,4-13,17H2,1-3H3,(H,22,23)
Standard InChI Key: KMAKKMWEWQIUPG-UHFFFAOYSA-N
| 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: 349.52 | Molecular Weight (Monoisotopic): 349.2617 | AlogP: 5.24 | #Rotatable Bonds: 14 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: -0.37 |
| 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(1):
