ID: ALA5169807
Chembl Id: CHEMBL5169807
PubChem CID: 57201591
Max Phase: Preclinical
Molecular Formula: C24H25NO3
Molecular Weight: 375.47
Associated Items:
Canonical SMILES: COC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1
Standard InChI: InChI=1S/C24H25NO3/c1-28-24(27)23(16-19-12-14-22(26)15-13-19)25(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21/h2-15,23,26H,16-18H2,1H3/t23-/m0/s1
Standard InChI Key: BFNSSQWDQAAEJR-QHCPKHFHSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 375.47 | Molecular Weight (Monoisotopic): 375.1834 | AlogP: 4.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: 6.79 | CX LogP: 5.18 | CX LogD: 5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: -0.07 |
| 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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