| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1962769
Max Phase: Preclinical
Molecular Formula: C26H29NO3
Molecular Weight: 403.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCCNCC1CCC(c2ccccc2)(c2ccccc2)O1
Standard InChI: InChI=1S/C26H29NO3/c1-28-24-14-8-9-15-25(24)29-19-18-27-20-23-16-17-26(30-23,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,27H,16-20H2,1H3
Standard InChI Key: YZLCDNYSBSWVBY-UHFFFAOYSA-N
Associated Targets(non-human)
Trace amine-associated receptor 5 41 Activities
Trace amine-associated receptor 1 1619 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 403.52 | Molecular Weight (Monoisotopic): 403.2147 | AlogP: 4.79 | #Rotatable Bonds: 9 |
| Polar Surface Area: 39.72 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.07 | CX LogP: 5.01 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 0.07 |
References
| 1. Cichero E, Espinoza S, Tonelli M, Franchini S, Gerasimov AS, Sorbi C, Gainetdinov RR, Brasili L, Fossa P. (2016) A homology modelling-driven study leading to the discovery of the first mouse trace amine-associated receptor 5 (TAAR5) antagonists, 7 (2): [10.1039/C5MD00490J] |
Source
Source(1):