| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2260934
Max Phase: Preclinical
Molecular Formula: C21H24Cl2N2O5
Molecular Weight: 365.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN([C@H](COc2cccc(Cl)c2Cl)c2ccccc2)CC1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C19H22Cl2N2O.C2H2O4/c1-22-10-12-23(13-11-22)17(15-6-3-2-4-7-15)14-24-18-9-5-8-16(20)19(18)21;3-1(4)2(5)6/h2-9,17H,10-14H2,1H3;(H,3,4)(H,5,6)/t17-;/m1./s1
Standard InChI Key: WLPOPQWAXLIJCV-UNTBIKODSA-N
Associated Targets(Human)
Serotonin 1d (5-HT1d) receptor 2897 Activities
Serotonin 1b (5-HT1b) receptor 2801 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: 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: 365.30 | Molecular Weight (Monoisotopic): 364.1109 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.52 | CX LogP: 4.67 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.28 |
References
| 1. Ismaiel AM, Gad LM, Ghareib SA, Bamanie FH, Moustafa MA. (2009) Synthesis of aryloxyalkylamines as h5-HT1B agonists with potential analgesic activity, 18 (9): [10.1007/s00044-009-9164-1] |
Source
Source(1):