| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763854
Max Phase: Preclinical
Molecular Formula: C14H18Cl2N2O3
Molecular Weight: 333.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(Cl)c(Cl)c1)NCCN1CCOCC1
Standard InChI: InChI=1S/C14H18Cl2N2O3/c15-12-2-1-11(9-13(12)16)21-10-14(19)17-3-4-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2,(H,17,19)
Standard InChI Key: QRLDSLIZKXOHLJ-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma intracellular receptor 2 922 Activities
Sigma-1 receptor 3326 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: Unknown | 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: 333.22 | Molecular Weight (Monoisotopic): 332.0694 | AlogP: 1.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.07 | CX LogP: 1.72 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -2.24 |
References
| 1. Ye N,Qin W,Tian S,Xu Q,Wold EA,Zhou J,Zhen XC. (2020) Small Molecules Selectively Targeting Sigma-1 Receptor for the Treatment of Neurological Diseases., 63 (24.0): [PMID:33111525] [10.1021/acs.jmedchem.0c01192] |
Source
Source(1):