| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281610
Max Phase: Preclinical
Molecular Formula: C22H25Cl2N3O2S
Molecular Weight: 466.43
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
Standard InChI: InChI=1S/C22H25Cl2N3O2S/c1-25-6-8-26(9-7-25)18-2-3-20-15-4-5-27(22(10-15)21(20)14-18)30(28,29)19-12-16(23)11-17(24)13-19/h2-3,11-15,22H,4-10H2,1H3/t15-,22+/m0/s1
Standard InChI Key: JFHPNLALJKIFQH-OYHNWAKOSA-N
Associated Targets(Human)
Sigma intracellular receptor 2 973 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 466.43 | Molecular Weight (Monoisotopic): 465.1045 | AlogP: 4.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.86 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.89 | CX LogP: 4.27 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -0.96 |
References
| 1. Turnaturi R, Montenegro L, Marrazzo A, Parenti R, Pasquinucci L, Parenti C.. (2018) Benzomorphan skeleton, a versatile scaffold for different targets: A comprehensive review., 155 [PMID:29908442] [10.1016/j.ejmech.2018.06.017] |
Source
Source(1):