| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789446
Max Phase: Preclinical
Molecular Formula: C22H27N3O2
Molecular Weight: 365.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCN([C@H]2CC[C@@H](c3ccccc3)CC2)CC1
Standard InChI: InChI=1S/C22H27N3O2/c26-21-11-8-19(16-23-21)22(27)25-14-12-24(13-15-25)20-9-6-18(7-10-20)17-4-2-1-3-5-17/h1-5,8,11,16,18,20H,6-7,9-10,12-15H2,(H,23,26)/t18-,20+
Standard InChI Key: PGIFNFHFONCUJV-PUZFROQSSA-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: 365.48 | Molecular Weight (Monoisotopic): 365.2103 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.59 | CX Basic pKa: 8.15 | CX LogP: 2.16 | CX LogD: 1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.91 | Np Likeness Score: -1.04 |
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):