| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176697
Max Phase: Preclinical
Molecular Formula: C24H18F2N2O4
Molecular Weight: 436.41
Associated Items:
Representations
Canonical SMILES: O=C1[C@@H]2Cc3cc(O)c(O)cc3[C@@H](c3ccc(F)cc3)N2C(=O)N1Cc1ccc(F)cc1
Standard InChI: InChI=1S/C24H18F2N2O4/c25-16-5-1-13(2-6-16)12-27-23(31)19-9-15-10-20(29)21(30)11-18(15)22(28(19)24(27)32)14-3-7-17(26)8-4-14/h1-8,10-11,19,22,29-30H,9,12H2/t19-,22+/m0/s1
Standard InChI Key: KFGXXWKCQJYWTB-SIKLNZKXSA-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: 436.41 | Molecular Weight (Monoisotopic): 436.1235 | AlogP: 3.85 | #Rotatable Bonds: 3 |
| 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: 4.16 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.27 |
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):