| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA104154
Max Phase: Preclinical
Molecular Formula: C9H15NO
Molecular Weight: 153.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CC=C(C(C)=O)CC1
Standard InChI: InChI=1S/C9H15NO/c1-3-10-6-4-9(5-7-10)8(2)11/h4H,3,5-7H2,1-2H3
Standard InChI Key: OSMHAKPKSRJGTE-UHFFFAOYSA-N
Associated Targets(non-human)
Creatine transporter 104 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 153.22 | Molecular Weight (Monoisotopic): 153.1154 | AlogP: 1.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 0.96 | CX LogD: 0.06 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: -0.17 |
References
| 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
Source(1):