ID: ALA5206646
Chembl Id: CHEMBL5206646
PubChem CID: 168297847
Max Phase: Preclinical
Molecular Formula: C21H23ClFN3O
Molecular Weight: 387.89
Associated Items:
Canonical SMILES: Cn1cnc2cc(CN3CCC(OCc4ccc(Cl)c(F)c4)CC3)ccc21
Standard InChI: InChI=1S/C21H23ClFN3O/c1-25-14-24-20-11-15(3-5-21(20)25)12-26-8-6-17(7-9-26)27-13-16-2-4-18(22)19(23)10-16/h2-5,10-11,14,17H,6-9,12-13H2,1H3
Standard InChI Key: IWYXYTMAVRWJEU-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 387.89 | Molecular Weight (Monoisotopic): 387.1514 | AlogP: 4.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.29 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.58 | CX LogP: 3.86 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.65 |
| 1. Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR.. (2022) Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists., 61 [PMID:35151866] [10.1016/j.bmcl.2022.128615] |
| 2. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR.. (2022) From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators., 244 [PMID:36283180] [10.1016/j.ejmech.2022.114840] |
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