| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5176290
Max Phase: Preclinical
Molecular Formula: C17H17FN2O3
Molecular Weight: 316.33
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc(O)c(O)cc2CN1
Standard InChI: InChI=1S/C17H17FN2O3/c18-13-3-1-10(2-4-13)8-20-17(23)14-5-11-6-15(21)16(22)7-12(11)9-19-14/h1-4,6-7,14,19,21-22H,5,8-9H2,(H,20,23)/t14-/m0/s1
Standard InChI Key: JTPKXEPYXQQDKY-AWEZNQCLSA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 8 889 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: 316.33 | Molecular Weight (Monoisotopic): 316.1223 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: 7.06 | CX LogP: 1.94 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.37 |
References
| 1. Di Sarno V, Giovannelli P, Medina-Peris A, Ciaglia T, Di Donato M, Musella S, Lauro G, Vestuto V, Smaldone G, Di Matteo F, Bifulco G, Castoria G, Migliaccio A, Fernandez-Carvajal A, Campiglia P, Gomez-Monterrey I, Ostacolo C, Bertamino A.. (2022) New TRPM8 blockers exert anticancer activity over castration-resistant prostate cancer models., 238 [PMID:35598411] [10.1016/j.ejmech.2022.114435] |
Source
Source(1):