ID: ALA5172427
Chembl Id: CHEMBL5172427
PubChem CID: 168270223
Max Phase: Preclinical
Molecular Formula: C21H23NO2
Molecular Weight: 321.42
Associated Items:
Canonical SMILES: CCCCCOc1cccc(OCc2ccc3ccccc3n2)c1
Standard InChI: InChI=1S/C21H23NO2/c1-2-3-6-14-23-19-9-7-10-20(15-19)24-16-18-13-12-17-8-4-5-11-21(17)22-18/h4-5,7-13,15H,2-3,6,14,16H2,1H3
Standard InChI Key: GEFRHXXDVWPIIU-UHFFFAOYSA-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 |
|---|
| Molecular Weight: 321.42 | Molecular Weight (Monoisotopic): 321.1729 | AlogP: 5.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 31.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.17 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: -0.73 |
| 1. Fiorillo B, Sepe V, Conflitti P, Roselli R, Biagioli M, Marchianò S, De Luca P, Baronissi G, Rapacciuolo P, Cassiano C, Catalanotti B, Zampella A, Limongelli V, Fiorucci S.. (2021) Structural Basis for Developing Multitarget Compounds Acting on Cysteinyl Leukotriene Receptor 1 and G-Protein-Coupled Bile Acid Receptor 1., 64 (22.0): [PMID:34767347] [10.1021/acs.jmedchem.1c01078] |
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