| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5193818
Max Phase: Preclinical
Molecular Formula: C23H20F2N2O3
Molecular Weight: 410.42
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc(O)c(O)cc2[C@@H](c2ccc(F)cc2)N1
Standard InChI: InChI=1S/C23H20F2N2O3/c24-16-5-1-13(2-6-16)12-26-23(30)19-9-15-10-20(28)21(29)11-18(15)22(27-19)14-3-7-17(25)8-4-14/h1-8,10-11,19,22,27-29H,9,12H2,(H,26,30)/t19-,22+/m0/s1
Standard InChI Key: MMSMAYYGCMYOPA-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: 410.42 | Molecular Weight (Monoisotopic): 410.1442 | AlogP: 3.30 | #Rotatable Bonds: 4 |
| 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: 9.18 | CX Basic pKa: 6.34 | CX LogP: 3.87 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.24 |
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):