| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761058
Max Phase: Preclinical
Molecular Formula: C24H30N2O3
Molecular Weight: 394.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)ccc1O
Standard InChI: InChI=1S/C24H30N2O3/c1-29-23-17-20(9-12-22(23)27)24(28)26-15-13-25(14-16-26)21-10-7-19(8-11-21)18-5-3-2-4-6-18/h2-6,9,12,17,19,21,27H,7-8,10-11,13-16H2,1H3/t19-,21+
Standard InChI Key: LAFLGRCAMBXKGY-TYKWCNGQSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily V member 6 136 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 394.52 | Molecular Weight (Monoisotopic): 394.2256 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 7.91 | CX LogP: 3.55 | CX LogD: 3.20 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.85 | Np Likeness Score: -0.60 |
References
| 1. Cunha, Micael Rodrigues, Bhardwaj, Rajesh, Carrel, Aline Lucie, Lindinger, Sonja, Romanin, Christoph, Parise-Filho, Roberto, Hediger, Matthias A., Reymond, Jean-Louis. (2020) Natural product inspired optimization of a selective TRPV6 calcium channel inhibitor, 11 (9): [PMID:33479695] [10.1039/d0md00145g] |
Source
Source(1):