ID: ALA1929429
Chembl Id: CHEMBL1929429
PubChem CID: 57394134
Max Phase: Preclinical
Molecular Formula: C12H22ClN3S
Molecular Weight: 239.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCCN(CCNc2nccs2)C1.Cl
Standard InChI: InChI=1S/C12H21N3S.ClH/c1-12(2)4-3-7-15(10-12)8-5-13-11-14-6-9-16-11;/h6,9H,3-5,7-8,10H2,1-2H3,(H,13,14);1H
Standard InChI Key: FCGUONPZLCJUDI-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: 239.39 | Molecular Weight (Monoisotopic): 239.1456 | AlogP: 2.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 28.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.43 | CX LogP: 2.40 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.88 | Np Likeness Score: -1.59 |
| 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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