ID: ALA5180147
Chembl Id: CHEMBL5180147
PubChem CID: 168273818
Max Phase: Preclinical
Molecular Formula: C18H17FN2O3
Molecular Weight: 328.34
Associated Items:
Canonical SMILES: O=C1[C@@H]2Cc3c(ccc(O)c3O)CN2CN1Cc1ccc(F)cc1
Standard InChI: InChI=1S/C18H17FN2O3/c19-13-4-1-11(2-5-13)8-21-10-20-9-12-3-6-16(22)17(23)14(12)7-15(20)18(21)24/h1-6,15,22-23H,7-10H2/t15-/m0/s1
Standard InChI Key: DIKUFJHORKLHKE-HNNXBMFYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 328.34 | Molecular Weight (Monoisotopic): 328.1223 | AlogP: 1.96 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.12 | CX Basic pKa: 2.98 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.19 |
| 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] |
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