ID: ALA105218
Chembl Id: CHEMBL105218
Cas Number: 7335-02-6
PubChem CID: 5073429
Max Phase: Preclinical
Molecular Formula: C13H27N
Molecular Weight: 197.37
Molecule Type: Small molecule
Associated Items:
Synonyms: 1-Octyl-Piperidine | 1-Octyl-piperidine|1-octylpiperidine|CHEMBL105218|N-1-octylpiperidine|7335-02-6|SCHEMBL1262669|DTXSID20408049|BDBM50147117|AKOS006291772
Canonical SMILES: CCCCCCCCN1CCCCC1
Standard InChI: InChI=1S/C13H27N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2-13H2,1H3
Standard InChI Key: OQJRUUUFRQCENE-UHFFFAOYSA-N
| 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: 197.37 | Molecular Weight (Monoisotopic): 197.2143 | AlogP: 3.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.99 | CX LogP: 4.14 | CX LogD: 1.60 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.56 | Np Likeness Score: -0.69 |
| 1. Geldenhuys WJ, Lockman PR, McAfee JH, Fitzpatrick KT, Van der Schyf CJ, Allen DD.. (2004) Molecular modeling studies on the active binding site of the blood-brain barrier choline transporter., 14 (12): [PMID:15149650] [10.1016/j.bmcl.2004.04.020] |
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