| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4763051
Max Phase: Preclinical
Molecular Formula: C19H19BrFNO
Molecular Weight: 376.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(Cc2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C19H19BrFNO/c20-17-5-1-14(2-6-17)13-22-11-9-16(10-12-22)19(23)15-3-7-18(21)8-4-15/h1-8,16H,9-13H2
Standard InChI Key: TVFIFBBZNBHEJS-UHFFFAOYSA-N
Associated Targets(non-human)
Sigma opioid receptor 1607 Activities
Sigma intracellular receptor 2 922 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 376.27 | Molecular Weight (Monoisotopic): 375.0634 | AlogP: 4.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.72 | CX LogP: 4.65 | CX LogD: 4.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.45 |
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):