| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267089
Max Phase: Preclinical
Molecular Formula: C24H24FN3O2S
Molecular Weight: 437.54
Associated Items:
Representations
Canonical SMILES: COc1cc(CN(CCN)c2nc3ccccc3s2)ccc1OCc1ccccc1F
Standard InChI: InChI=1S/C24H24FN3O2S/c1-29-22-14-17(10-11-21(22)30-16-18-6-2-3-7-19(18)25)15-28(13-12-26)24-27-20-8-4-5-9-23(20)31-24/h2-11,14H,12-13,15-16,26H2,1H3
Standard InChI Key: XSXCKQXJIZWRIX-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 437.54 | Molecular Weight (Monoisotopic): 437.1573 | AlogP: 4.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 60.61 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.61 | CX LogP: 5.39 | CX LogD: 3.24 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -1.66 |
References
| 1. Pérez de Vega MJ, Gómez-Monterrey I, Ferrer-Montiel A, González-Muñiz R.. (2016) Transient Receptor Potential Melastatin 8 Channel (TRPM8) Modulation: Cool Entryway for Treating Pain and Cancer., 59 (22): [PMID:27437828] [10.1021/acs.jmedchem.6b00305] |
Source
Source(1):