ID: ALA3359513
Chembl Id: CHEMBL3359513
Cas Number: 425644-73-1
PubChem CID: 15895837
Max Phase: Preclinical
Molecular Formula: C22H30N2O2
Molecular Weight: 354.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1O
Standard InChI: InChI=1S/C22H30N2O2/c1-26-22-18-20(9-10-21(22)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
Standard InChI Key: GHZHQJSBFQYDPH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 354.49 | Molecular Weight (Monoisotopic): 354.2307 | AlogP: 3.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.24 | CX Basic pKa: 8.33 | CX LogP: 3.94 | CX LogD: 3.07 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -0.27 |
| 1. Xu R, Lord SA, Peterson RM, Fergason-Cantrell EA, Lever JR, Lever SZ.. (2015) Ether modifications to 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine (SA4503): effects on binding affinity and selectivity for sigma receptors and monoamine transporters., 23 (1): [PMID:25468036] [10.1016/j.bmc.2014.11.007] |
Source(1):
