| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3905894
Max Phase: Preclinical
Molecular Formula: C21H26F3N3O3
Molecular Weight: 425.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(CNC(=O)c2ccc(C(F)(F)F)c(OC3CCN(C)CC3)c2)on1
Standard InChI: InChI=1S/C21H26F3N3O3/c1-13(2)18-11-16(30-26-18)12-25-20(28)14-4-5-17(21(22,23)24)19(10-14)29-15-6-8-27(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,25,28)
Standard InChI Key: AFQZDXASSBDZIH-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: 425.45 | Molecular Weight (Monoisotopic): 425.1926 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.40 | CX LogP: 3.18 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.75 | Np Likeness Score: -1.30 |
References
| 1. Bertron JL, Ennis EA, Tarr CJ, Wright J, Dickerson JW, Locuson CW, Blobaum AL, Rook JM, Blakely RD, Lindsley CW.. (2016) Optimization of the choline transporter (CHT) inhibitor ML352: Development of VU6001221, an improved in vivo tool compound., 26 (19): [PMID:27575469] [10.1016/j.bmcl.2016.08.062] |
Source
Source(1):