| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1929279
Max Phase: Preclinical
Molecular Formula: C18H30ClNS
Molecular Weight: 291.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCCN(CCCC2CCCc3sccc32)C1.Cl
Standard InChI: InChI=1S/C18H29NS.ClH/c1-18(2)10-5-12-19(14-18)11-4-7-15-6-3-8-17-16(15)9-13-20-17;/h9,13,15H,3-8,10-12,14H2,1-2H3;1H
Standard InChI Key: NTPZSTTUYGGAGQ-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: 291.50 | Molecular Weight (Monoisotopic): 291.2021 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.81 | CX LogP: 5.38 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.72 |
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):