| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779941
Max Phase: Preclinical
Molecular Formula: C14H22N2O4S
Molecular Weight: 314.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCS(=O)(=O)N/N=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C14H22N2O4S/c1-3-4-5-6-9-21(18,19)16-15-11-12-7-8-13(17)14(10-12)20-2/h7-8,10-11,16-17H,3-6,9H2,1-2H3/b15-11+
Standard InChI Key: VJLJFRLSTPBKSZ-RVDMUPIBSA-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: 314.41 | Molecular Weight (Monoisotopic): 314.1300 | AlogP: 2.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.89 | CX Basic pKa: 0.62 | CX LogP: 2.51 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.42 | Np Likeness Score: -0.40 |
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):