ID: ALA2375590
Chembl Id: CHEMBL2375590
PubChem CID: 71601549
Max Phase: Preclinical
Molecular Formula: C17H27NO2
Molecular Weight: 277.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(O)c1ccc(OCCCN2CCCCC2)cc1
Standard InChI: InChI=1S/C17H27NO2/c1-17(2,19)15-7-9-16(10-8-15)20-14-6-13-18-11-4-3-5-12-18/h7-10,19H,3-6,11-14H2,1-2H3
Standard InChI Key: XBLURIQANFBESB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 277.41 | Molecular Weight (Monoisotopic): 277.2042 | AlogP: 3.17 | #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: 2.67 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.67 |
| 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(1):
