| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789968
Max Phase: Preclinical
Molecular Formula: C24H32N2O2
Molecular Weight: 380.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)ccc1O
Standard InChI: InChI=1S/C24H32N2O2/c1-28-24-17-19(7-12-23(24)27)18-25-13-15-26(16-14-25)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-7,12,17,21-22,27H,8-11,13-16,18H2,1H3/t21-,22+
Standard InChI Key: FXORSHIGJKLRCN-SZPZYZBQSA-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: 380.53 | Molecular Weight (Monoisotopic): 380.2464 | AlogP: 4.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.94 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: 8.73 | CX LogP: 4.27 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.84 | Np Likeness Score: -0.56 |
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):