| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2443065
Max Phase: Preclinical
Molecular Formula: C18H17ClF3N3O2S
Molecular Weight: 431.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc(C(F)(F)F)cs1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
Standard InChI: InChI=1S/C18H17ClF3N3O2S/c19-12-3-1-2-11-4-5-17(27-14(11)12)6-8-25(9-7-17)16(26)24-15-23-13(10-28-15)18(20,21)22/h1-3,10H,4-9H2,(H,23,24,26)
Standard InChI Key: JPLFYXMGASOPOW-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: Small molecule | 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: 431.87 | Molecular Weight (Monoisotopic): 431.0682 | AlogP: 5.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.76 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.60 |
References
| 1. Chaudhari SS, Kadam AB, Khairatkar-Joshi N, Mukhopadhyay I, Karnik PV, Raghuram A, Rao SS, Vaiyapuri TS, Wale DP, Bhosale VM, Gudi GS, Sangana RR, Thomas A.. (2013) Synthesis and pharmacological evaluation of novel N-aryl-3,4-dihydro-1'H-spiro[chromene-2,4'-piperidine]-1'-carboxamides as TRPM8 antagonists., 21 (21): [PMID:24055075] [10.1016/j.bmc.2013.08.031] |
Source
Source(1):