| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272167
Max Phase: Preclinical
Molecular Formula: C24H18F7N3O2S
Molecular Weight: 545.48
Associated Items:
Representations
Canonical SMILES: CCn1/c(=N/S(=O)(=O)c2ccccc2)n(Cc2ccc(C(F)(F)F)c(F)c2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C24H18F7N3O2S/c1-2-33-20-11-9-16(23(26,27)28)13-21(20)34(14-15-8-10-18(19(25)12-15)24(29,30)31)22(33)32-37(35,36)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3/b32-22-
Standard InChI Key: MYTBRGWEJDYYBX-JDCMOKTRSA-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: 545.48 | Molecular Weight (Monoisotopic): 545.1008 | AlogP: 5.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.57 | CX LogP: 6.33 | CX LogD: 6.33 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.42 |
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):