ID: ALA104083
Chembl Id: CHEMBL104083
Cas Number: 109-83-1
PubChem CID: 8016
Product Number: S91054
Max Phase: Preclinical
Molecular Formula: C3H9NO
Molecular Weight: 75.11
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: CNCCO
Standard InChI: InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
Standard InChI Key: OPKOKAMJFNKNAS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 75.11 | Molecular Weight (Monoisotopic): 75.0684 | AlogP: -0.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.81 | CX LogP: -0.88 | CX LogD: -3.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 5 | QED Weighted: 0.45 | Np Likeness Score: 0.93 |
| 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] |
| 2. Geldenhuys WJ, Allen DD, Lockman PR.. (2010) 3-D-QSAR and docking studies on the neuronal choline transporter., 20 (16): [PMID:20637607] [10.1016/j.bmcl.2010.06.090] |
| 3. PubChem BioAssay data set, |
Source(2):
