| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2375585
Max Phase: Preclinical
Molecular Formula: C17H23NO2
Molecular Weight: 273.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC#Cc1ccc(OCCCN2CCCCC2)cc1
Standard InChI: InChI=1S/C17H23NO2/c19-14-4-6-16-7-9-17(10-8-16)20-15-5-13-18-11-2-1-3-12-18/h7-10,19H,1-3,5,11-15H2
Standard InChI Key: WNFFRHGLNAABMA-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Associated Targets(non-human)
Histamine H3 receptor 405 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 273.38 | Molecular Weight (Monoisotopic): 273.1729 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.45 | CX LogD: 0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.88 |
References
| 1. Labeeuw O, Levoin N, Poupardin-Olivier O, Calmels T, Ligneau X, Berrebi-Bertrand I, Robert P, Lecomte JM, Schwartz JC, Capet M.. (2013) Novel and highly potent histamine H3 receptor ligands. Part 3: an alcohol function to improve the pharmacokinetic profile., 23 (9): [PMID:23535326] [10.1016/j.bmcl.2013.02.118] |
Source
Source(1):