ID: ALA1929428
Chembl Id: CHEMBL1929428
PubChem CID: 57402901
Max Phase: Preclinical
Molecular Formula: C16H24ClN3S
Molecular Weight: 289.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCCN(CCNc2nc3ccccc3s2)C1.Cl
Standard InChI: InChI=1S/C16H23N3S.ClH/c1-16(2)8-5-10-19(12-16)11-9-17-15-18-13-6-3-4-7-14(13)20-15;/h3-4,6-7H,5,8-12H2,1-2H3,(H,17,18);1H
Standard InChI Key: IRGSIDBHKOGBRE-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: 289.45 | Molecular Weight (Monoisotopic): 289.1613 | AlogP: 3.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.69 | CX LogP: 3.88 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.93 | Np Likeness Score: -1.81 |
| 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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