| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2443066
Max Phase: Preclinical
Molecular Formula: C21H19ClFN3O2S
Molecular Weight: 431.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccc(F)cc2s1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
Standard InChI: InChI=1S/C21H19ClFN3O2S/c22-15-3-1-2-13-6-7-21(28-18(13)15)8-10-26(11-9-21)20(27)25-19-24-16-5-4-14(23)12-17(16)29-19/h1-5,12H,6-11H2,(H,24,25,27)
Standard InChI Key: TVHROQADBLZZQX-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: 431.92 | Molecular Weight (Monoisotopic): 431.0871 | AlogP: 5.48 | #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: 7.75 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.96 |
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):