ID: ALA53882
Chembl Id: CHEMBL53882
Cas Number: 271776-29-5
PubChem CID: 10035083
Max Phase: Preclinical
Molecular Formula: C10H24NO+
Molecular Weight: 174.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC[N+](C)(C)CCO
Standard InChI: InChI=1S/C10H24NO/c1-4-5-6-7-8-11(2,3)9-10-12/h12H,4-10H2,1-3H3/q+1
Standard InChI Key: FJTYSASBQZCIOS-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: 174.31 | Molecular Weight (Monoisotopic): 174.1852 | AlogP: 1.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.97 | CX Basic pKa: ┄ | CX LogP: -2.45 | CX LogD: -2.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.46 | Np Likeness Score: 0.82 |
| 1. Crooks PA, Ayers JT, Xu R, Sumithran SP, Grinevich VP, Wilkins LH, Deaciuc AG, Allen DD, Dwoskin LP.. (2004) Development of subtype-selective ligands as antagonists at nicotinic receptors mediating nicotine-evoked dopamine release., 14 (8): [PMID:15050618] [10.1016/j.bmcl.2003.10.074] |
| 2. 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] |
Source(1):
