| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271325
Max Phase: Preclinical
Molecular Formula: C21H28N4O3S
Molecular Weight: 416.55
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
Standard InChI: InChI=1S/C21H28N4O3S/c1-14(2)18-10-5-15(3)13-19(18)20(26)24-16-6-8-17(9-7-16)29(27,28)25-21-22-11-4-12-23-21/h4,6-9,11-12,14-15,18-19H,5,10,13H2,1-3H3,(H,24,26)(H,22,23,25)/t15-,18+,19-/m1/s1
Standard InChI Key: IIVDSKOVPRNBND-AYOQOUSVSA-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: 416.55 | Molecular Weight (Monoisotopic): 416.1882 | AlogP: 3.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.02 |
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):