ID: ALA10731
Chembl Id: CHEMBL10731
Cas Number: 24113-66-4
PubChem CID: 197808
Max Phase: Preclinical
Molecular Formula: C12H18NO2+
Molecular Weight: 208.28
Molecule Type: Small molecule
Associated Items:
Synonyms from Alternative Forms(1): [11C]-Hemicholinium-15
Canonical SMILES: C[N+]1(C)CCOC(O)(c2ccccc2)C1
Standard InChI: InChI=1S/C12H18NO2/c1-13(2)8-9-15-12(14,10-13)11-6-4-3-5-7-11/h3-7,14H,8-10H2,1-2H3/q+1
Standard InChI Key: BIGNZUAOMJYPRO-UHFFFAOYSA-N
ALA10731
Hemicholinium-15| 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: 208.28 | Molecular Weight (Monoisotopic): 208.1332 | AlogP: 0.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: ┄ | CX LogP: -2.60 | CX LogD: -2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 0.88 |
| 1. Smart LA.. (1983) Synthesis and biological activity of a 2-bromoethylamine (mustard) derivative of hemicholinium-3 and hemicholinium-15., 26 (1): [PMID:6827521] [10.1021/jm00355a021] |
| 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] |
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