ID: ALA1929275
Chembl Id: CHEMBL1929275
PubChem CID: 11778704
Max Phase: Preclinical
Molecular Formula: C20H31N
Molecular Weight: 285.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCCN(CCCCC2CCc3ccccc32)C1
Standard InChI: InChI=1S/C20H31N/c1-20(2)13-7-15-21(16-20)14-6-5-9-18-12-11-17-8-3-4-10-19(17)18/h3-4,8,10,18H,5-7,9,11-16H2,1-2H3
Standard InChI Key: MLNMFEKDRXPQAD-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: Small molecule | 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: 285.48 | Molecular Weight (Monoisotopic): 285.2456 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.01 | CX LogP: 5.47 | CX LogD: 2.90 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: 0.02 |
| 1. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F.. (2011) Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands., 19 (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023] |
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