| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4742895
Max Phase: Preclinical
Molecular Formula: C23H28F3N3O
Molecular Weight: 419.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4C(F)(F)F)CC3)CC2)c[nH]1
Standard InChI: InChI=1S/C23H28F3N3O/c24-23(25,26)21-4-2-1-3-20(21)18-6-8-19(9-7-18)29-13-11-28(12-14-29)16-17-5-10-22(30)27-15-17/h1-5,10,15,18-19H,6-9,11-14,16H2,(H,27,30)/t18-,19+
Standard InChI Key: RURIRNJZIOAGFF-KDURUIRLSA-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: 419.49 | Molecular Weight (Monoisotopic): 419.2184 | AlogP: 4.24 | #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: 8.74 | CX LogP: 3.63 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.81 | Np Likeness Score: -0.93 |
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):