| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281182
Max Phase: Preclinical
Molecular Formula: C18H17ClN4O
Molecular Weight: 340.81
Associated Items:
Representations
Canonical SMILES: Clc1ccc(-c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
Standard InChI: InChI=1S/C18H17ClN4O/c19-15-8-6-14(7-9-15)17-20-21-18(22-10-12-24-13-11-22)23(17)16-4-2-1-3-5-16/h1-9H,10-13H2
Standard InChI Key: NPFQMRVODJKPRD-UHFFFAOYSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Transient receptor potential cation channel subfamily A member 1 1847 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 340.81 | Molecular Weight (Monoisotopic): 340.1091 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.24 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -2.02 |
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):