ID: ALA102781
Chembl Id: CHEMBL102781
PubChem CID: 24801385
Max Phase: Preclinical
Molecular Formula: C9H20NO+
Molecular Weight: 158.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[N+](C)(C)[C@@H]1CCCC[C@H]1O
Standard InChI: InChI=1S/C9H20NO/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9,11H,4-7H2,1-3H3/q+1/t8-,9-/m1/s1
Standard InChI Key: YVFNMIFOQCYHSZ-RKDXNWHRSA-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: 158.26 | Molecular Weight (Monoisotopic): 158.1539 | AlogP: 1.00 | #Rotatable Bonds: 1 |
| 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: 13.30 | CX Basic pKa: ┄ | CX LogP: -3.25 | CX LogD: -3.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.56 | Np Likeness Score: 0.98 |
| 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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