| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793196
Max Phase: Preclinical
Molecular Formula: C16H25N3O5S
Molecular Weight: 371.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCS(=O)(=O)NCC(=O)N/N=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C16H25N3O5S/c1-3-4-5-6-9-25(22,23)18-12-16(21)19-17-11-13-7-8-14(20)15(10-13)24-2/h7-8,10-11,18,20H,3-6,9,12H2,1-2H3,(H,19,21)/b17-11+
Standard InChI Key: FXGCZEMCJVVMFC-GZTJUZNOSA-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: 371.46 | Molecular Weight (Monoisotopic): 371.1515 | AlogP: 1.35 | #Rotatable Bonds: 11 |
| Polar Surface Area: 117.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.16 | CX Basic pKa: 1.43 | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: -1.09 |
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):