| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2260924
Max Phase: Preclinical
Molecular Formula: C15H20Br2N2O5
Molecular Weight: 378.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(CCOc2ccc(Br)cc2Br)CC1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C13H18Br2N2O.C2H2O4/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(14)10-12(13)15;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6)
Standard InChI Key: ALGIYCGGZCTOEB-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1d (5-HT1d) receptor 2897 Activities
Serotonin 1b (5-HT1b) receptor 2801 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 378.11 | Molecular Weight (Monoisotopic): 375.9786 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| 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: 7.66 | CX LogP: 3.22 | CX LogD: 2.77 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -1.24 |
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):