| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792477
Max Phase: Preclinical
Molecular Formula: C22H34N2O3
Molecular Weight: 374.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCN([C@H]3CC[C@@H](C(C)(C)C)CC3)CC2)ccc1O
Standard InChI: InChI=1S/C22H34N2O3/c1-22(2,3)17-6-8-18(9-7-17)23-11-13-24(14-12-23)21(26)16-5-10-19(25)20(15-16)27-4/h5,10,15,17-18,25H,6-9,11-14H2,1-4H3/t17-,18+
Standard InChI Key: AQKVUGBGWJWVFO-HDICACEKSA-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: 374.53 | Molecular Weight (Monoisotopic): 374.2569 | AlogP: 3.76 | #Rotatable Bonds: 3 |
| 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: 8.98 | CX Basic pKa: 7.78 | CX LogP: 3.51 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.88 | Np Likeness Score: -0.64 |
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):