ID: ALA2375581
Chembl Id: CHEMBL2375581
PubChem CID: 71601697
Max Phase: Preclinical
Molecular Formula: C20H31NO3
Molecular Weight: 333.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC(c1ccc(OCCCN2CCCCC2)cc1)C1CCOCC1
Standard InChI: InChI=1S/C20H31NO3/c22-20(18-9-15-23-16-10-18)17-5-7-19(8-6-17)24-14-4-13-21-11-2-1-3-12-21/h5-8,18,20,22H,1-4,9-16H2
Standard InChI Key: AXLOOUKYYRLXMU-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: 333.47 | Molecular Weight (Monoisotopic): 333.2304 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.26 | CX LogP: 2.46 | CX LogD: 0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.84 |
| 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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