| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266982
Max Phase: Preclinical
Molecular Formula: C21H31N3O3
Molecular Weight: 373.50
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
Standard InChI: InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3/t14-,16+,17-/m1/s1
Standard InChI Key: ZGTYTFYRCIRWBL-HYVNUMGLSA-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: 373.50 | Molecular Weight (Monoisotopic): 373.2365 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.25 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 3.10 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: 0.00 |
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):