ID: ALA2375589
Chembl Id: CHEMBL2375589
PubChem CID: 27160619
Max Phase: Preclinical
Molecular Formula: C15H23NO2
Molecular Weight: 249.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCc1ccc(OCCCN2CCCCC2)cc1
Standard InChI: InChI=1S/C15H23NO2/c17-13-14-5-7-15(8-6-14)18-12-4-11-16-9-2-1-3-10-16/h5-8,17H,1-4,9-13H2
Standard InChI Key: VPESFDVGWJMCNH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 249.35 | Molecular Weight (Monoisotopic): 249.1729 | AlogP: 2.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.26 | CX LogP: 1.98 | CX LogD: 0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -0.79 |
| 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] |
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