ID: ALA107582
Chembl Id: CHEMBL107582
Cas Number: 7562-87-0
PubChem CID: 16942
Max Phase: Preclinical
Molecular Formula: C6H16NO+
Molecular Weight: 118.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)C[N+](C)(C)C
Standard InChI: InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1
Standard InChI Key: JPKKMFOXWKNEEN-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: 118.20 | Molecular Weight (Monoisotopic): 118.1226 | AlogP: 0.07 | #Rotatable Bonds: 2 |
| 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: 13.84 | CX Basic pKa: ┄ | CX LogP: -4.25 | CX LogD: -4.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.51 | Np Likeness Score: 0.90 |
| 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] |
Source(1):
