| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762249
Max Phase: Preclinical
Molecular Formula: C22H29N3O
Molecular Weight: 351.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)c[nH]1
Standard InChI: InChI=1S/C22H29N3O/c26-22-11-6-18(16-23-22)17-24-12-14-25(15-13-24)21-9-7-20(8-10-21)19-4-2-1-3-5-19/h1-6,11,16,20-21H,7-10,12-15,17H2,(H,23,26)/t20-,21+
Standard InChI Key: XBNOINSOUBXUOE-OYRHEFFESA-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: 351.49 | Molecular Weight (Monoisotopic): 351.2311 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.34 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.25 | CX Basic pKa: 8.84 | CX LogP: 2.76 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.92 | Np Likeness Score: -0.78 |
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):