| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757247
Max Phase: Preclinical
Molecular Formula: C18H29N3O5S
Molecular Weight: 399.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCS(=O)(=O)NCC(=O)N/N=C/c1ccc(O)c(OC)c1
Standard InChI: InChI=1S/C18H29N3O5S/c1-3-4-5-6-7-8-11-27(24,25)20-14-18(23)21-19-13-15-9-10-16(22)17(12-15)26-2/h9-10,12-13,20,22H,3-8,11,14H2,1-2H3,(H,21,23)/b19-13+
Standard InChI Key: JRTIZOORAYTOJD-CPNJWEJPSA-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: 399.51 | Molecular Weight (Monoisotopic): 399.1828 | AlogP: 2.13 | #Rotatable Bonds: 13 |
| 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: 2.29 | CX LogD: 2.28 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -1.01 |
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):