| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3188698
Max Phase: Preclinical
Molecular Formula: C25H36N2O3
Molecular Weight: 412.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1OC1CCN(C(C)C)CC1
Standard InChI: InChI=1S/C25H36N2O3/c1-17(2)27-12-9-22(10-13-27)30-24-16-21(6-7-23(24)29-3)25(28)26-11-8-20-15-18-4-5-19(20)14-18/h4-7,16-20,22H,8-15H2,1-3H3,(H,26,28)/t18-,19+,20-/m1/s1
Standard InChI Key: MPDSKYFXYFXJTM-HSALFYBXSA-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: 412.57 | Molecular Weight (Monoisotopic): 412.2726 | AlogP: 4.28 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 3.32 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -0.63 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):