| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2443085
Max Phase: Preclinical
Molecular Formula: C21H20BrF3N2O2
Molecular Weight: 469.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(Br)c3O2)CC1
Standard InChI: InChI=1S/C21H20BrF3N2O2/c22-17-3-1-2-14-8-9-20(29-18(14)17)10-12-27(13-11-20)19(28)26-16-6-4-15(5-7-16)21(23,24)25/h1-7H,8-13H2,(H,26,28)
Standard InChI Key: SWWVNWXXFFDOKL-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: 469.30 | Molecular Weight (Monoisotopic): 468.0660 | AlogP: 5.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.38 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.12 |
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):