| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790237
Max Phase: Preclinical
Molecular Formula: C20H33N3O
Molecular Weight: 331.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)[C@H]1CC[C@@H](N2CCN(Cc3ccc(=O)[nH]c3)CC2)CC1
Standard InChI: InChI=1S/C20H33N3O/c1-20(2,3)17-5-7-18(8-6-17)23-12-10-22(11-13-23)15-16-4-9-19(24)21-14-16/h4,9,14,17-18H,5-8,10-13,15H2,1-3H3,(H,21,24)/t17-,18+
Standard InChI Key: ZCUOVZXGSTZFNL-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: 331.50 | Molecular Weight (Monoisotopic): 331.2624 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| 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: 8.67 | CX LogP: 2.65 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -0.83 |
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):