| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272320
Max Phase: Preclinical
Molecular Formula: C32H46O6
Molecular Weight: 526.71
Associated Items:
Representations
Canonical SMILES: C=CCc1cc(OC)c(OC(C)C(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccc(OC)c(OC)c2)c(OC)c1
Standard InChI: InChI=1S/C32H46O6/c1-10-11-23-17-29(35-8)32(30(18-23)36-9)37-22(5)31(24-13-15-26(33-6)28(19-24)34-7)38-27-16-21(4)12-14-25(27)20(2)3/h10,13,15,17-22,25,27,31H,1,11-12,14,16H2,2-9H3/t21-,22?,25+,27-,31?/m1/s1
Standard InChI Key: AZGNFLYEOFRBPU-UBTCPHPGSA-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: 526.71 | Molecular Weight (Monoisotopic): 526.3294 | AlogP: 7.44 | #Rotatable Bonds: 13 |
| Polar Surface Area: 55.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.62 | CX LogD: 7.62 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: 0.89 |
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):