| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206192
Max Phase: Preclinical
Molecular Formula: C24H16F4N2O4
Molecular Weight: 472.39
Associated Items:
Representations
Canonical SMILES: O=C1[C@H]2Cc3cc(O)c(O)cc3[C@H](c3ccc(F)cc3)N2C(=O)N1c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C24H16F4N2O4/c25-15-6-4-12(5-7-15)21-17-11-20(32)19(31)9-13(17)8-18-22(33)29(23(34)30(18)21)16-3-1-2-14(10-16)24(26,27)28/h1-7,9-11,18,21,31-32H,8H2/t18-,21+/m1/s1
Standard InChI Key: OVHQQVOCLOEDEU-NQIIRXRSSA-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 |
|---|
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: 472.39 | Molecular Weight (Monoisotopic): 472.1046 | AlogP: 4.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.18 | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -0.69 |
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):