| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782127
Max Phase: Preclinical
Molecular Formula: C17H26N2O3
Molecular Weight: 306.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C17H26N2O3/c1-3-4-5-6-7-8-9-17(21)19-18-13-14-10-11-15(20)16(12-14)22-2/h10-13,20H,3-9H2,1-2H3,(H,19,21)/b18-13+
Standard InChI Key: LLBCHOCEJYTURV-QGOAFFKASA-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: 306.41 | Molecular Weight (Monoisotopic): 306.1943 | AlogP: 3.60 | #Rotatable Bonds: 10 |
| Polar Surface Area: 70.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.59 | CX Basic pKa: 1.97 | CX LogP: 4.02 | CX LogD: 4.01 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.39 | Np Likeness Score: -0.51 |
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):