ID: ALA4580186
Chembl Id: CHEMBL4580186
PubChem CID: 58511935
Max Phase: Preclinical
Molecular Formula: C24H29FN4O2
Molecular Weight: 424.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)c1ccc2c(c1)n(C)c(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C24H29FN4O2/c1-18(30)19-5-10-22-23(17-19)26(2)24(31)29(22)12-4-3-11-27-13-15-28(16-14-27)21-8-6-20(25)7-9-21/h5-10,17H,3-4,11-16H2,1-2H3
Standard InChI Key: TYBMZBKEUIOMDP-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: Unknown | 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: 424.52 | Molecular Weight (Monoisotopic): 424.2275 | AlogP: 3.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.29 | CX LogP: 3.27 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.69 |
| 1. Intagliata S, Alsharif WF, Mesangeau C, Fazio N, Seminerio M, Xu YT, Matsumoto RR, McCurdy CR.. (2019) Benzimidazolone-based selective σ2 receptor ligands: Synthesis and pharmacological evaluation., 165 [PMID:30685525] [10.1016/j.ejmech.2019.01.019] |
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