| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760109
Max Phase: Preclinical
Molecular Formula: C22H28BrN3
Molecular Weight: 414.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Brc1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)cn1
Standard InChI: InChI=1S/C22H28BrN3/c23-22-11-6-18(16-24-22)17-25-12-14-26(15-13-25)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/t20-,21+
Standard InChI Key: ZVKZIMHLZWXQQI-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: 414.39 | Molecular Weight (Monoisotopic): 413.1467 | AlogP: 4.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 19.37 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.65 | CX LogP: 4.74 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.13 |
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):