| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1929288
Max Phase: Preclinical
Molecular Formula: C16H24ClN3O2S
Molecular Weight: 321.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCCN(CC(=O)Nc2nc3c(s2)C(=O)CCC3)C1.Cl
Standard InChI: InChI=1S/C16H23N3O2S.ClH/c1-16(2)7-4-8-19(10-16)9-13(21)18-15-17-11-5-3-6-12(20)14(11)22-15;/h3-10H2,1-2H3,(H,17,18,21);1H
Standard InChI Key: CXLKBYVXESTINI-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma-1 receptor 3326 Activities
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase 132 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 321.45 | Molecular Weight (Monoisotopic): 321.1511 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: 5.60 | CX LogP: 2.35 | CX LogD: 2.18 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.93 | Np Likeness Score: -1.63 |
References
| 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] |
Source
Source(1):