ID: ALA2375596
Chembl Id: CHEMBL2375596
PubChem CID: 71601693
Max Phase: Preclinical
Molecular Formula: C18H27NO2
Molecular Weight: 289.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1(c2ccc(OCCCN3CCCCC3)cc2)CCC1
Standard InChI: InChI=1S/C18H27NO2/c20-18(10-4-11-18)16-6-8-17(9-7-16)21-15-5-14-19-12-2-1-3-13-19/h6-9,20H,1-5,10-15H2
Standard InChI Key: BAKVWBWMIZFNAP-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: 289.42 | Molecular Weight (Monoisotopic): 289.2042 | AlogP: 3.31 | #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: 2.81 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.49 |
| 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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