ID: ALA103052
Chembl Id: CHEMBL103052
Cas Number: 20431-82-7
PubChem CID: 97890
Max Phase: Preclinical
Molecular Formula: C8H17NO
Molecular Weight: 143.23
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CN(C)C1CCCCC1O
Standard InChI: InChI=1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3
Standard InChI Key: UFUVLAQFZSUWHR-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: 143.23 | Molecular Weight (Monoisotopic): 143.1310 | AlogP: 0.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 0.91 | CX LogD: -1.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.59 | Np Likeness Score: 0.57 |
| 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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