| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350362
Max Phase: Preclinical
Molecular Formula: C22H30N2O3
Molecular Weight: 370.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [11CH3]Oc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OO
Standard InChI: InChI=1S/C22H30N2O3/c1-26-21-10-9-20(18-22(21)27-25)11-13-24-16-14-23(15-17-24)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,18,25H,5,8,11-17H2,1H3/i1-1
Standard InChI Key: RLPUDUUKHKTMJZ-BJUDXGSMSA-N
Associated Targets(non-human)
Brain 4203 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 370.49 | Molecular Weight (Monoisotopic): 370.2256 | AlogP: 3.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 45.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 8.31 | CX LogP: 3.97 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.05 |
References
| 1. Wang X, Li Y, Deuther-Conrad W, Xie F, Chen X, Cui MC, Zhang XJ, Zhang JM, Steinbach J, Brust P, Liu BL, Jia HM.. (2013) Synthesis and biological evaluation of ¹⁸F labeled fluoro-oligo-ethoxylated 4-benzylpiperazine derivatives for sigma-1 receptor imaging., 21 (1): [PMID:23199475] [10.1016/j.bmc.2012.10.038] |
Source
Source(1):