| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3188742
Max Phase: Preclinical
Molecular Formula: C22H32N4O3
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCCCn2ccnc2)cc1OC1CCN(C(C)C)CC1
Standard InChI: InChI=1S/C22H32N4O3/c1-17(2)26-12-7-19(8-13-26)29-21-15-18(5-6-20(21)28-3)22(27)24-9-4-11-25-14-10-23-16-25/h5-6,10,14-17,19H,4,7-9,11-13H2,1-3H3,(H,24,27)
Standard InChI Key: ACIGXTODXSXKMG-UHFFFAOYSA-N
Associated Targets(Human)
High-affinity choline transporter 1462 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: 400.52 | Molecular Weight (Monoisotopic): 400.2474 | AlogP: 2.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 68.62 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 1.50 | CX LogD: -0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):