| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741351
Max Phase: Preclinical
Molecular Formula: C10H13ClFNO
Molecular Weight: 181.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2(F)CC2N)c1.Cl
Standard InChI: InChI=1S/C10H12FNO.ClH/c1-13-8-4-2-3-7(5-8)10(11)6-9(10)12;/h2-5,9H,6,12H2,1H3;1H
Standard InChI Key: DLSUFYOMAGXJTN-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: 181.21 | Molecular Weight (Monoisotopic): 181.0903 | AlogP: 1.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.25 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 1.07 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.75 | Np Likeness Score: -0.14 |
References
| 1. Schinor B,Hruschka S,Daniliuc CG,Schepmann D,Wünsch B,Haufe G. (2020) Fluorinated 2-Arylcyclopropan-1-amines - A new class of sigma receptor ligands., 28 (22): [PMID:33007549] [10.1016/j.bmc.2020.115726] |
| 2. Schinor B,Hruschka S,Daniliuc CG,Schepmann D,Wünsch B,Haufe G. (2020) Fluorinated 2-Arylcyclopropan-1-amines - A new class of sigma receptor ligands., 28 (22): [PMID:33007549] [10.1016/j.bmc.2020.115726] |
Source
Source(1):