| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3923550
Max Phase: Preclinical
Molecular Formula: C22H31N3O3
Molecular Weight: 385.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(CNC(=O)c2cccc(OC3CCN(C(C)C)CC3)c2)on1
Standard InChI: InChI=1S/C22H31N3O3/c1-15(2)21-13-20(28-24-21)14-23-22(26)17-6-5-7-19(12-17)27-18-8-10-25(11-9-18)16(3)4/h5-7,12-13,15-16,18H,8-11,14H2,1-4H3,(H,23,26)
Standard InChI Key: PQKHEYYAEDADKL-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: 385.51 | Molecular Weight (Monoisotopic): 385.2365 | AlogP: 3.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.60 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.06 | CX LogP: 3.07 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -1.55 |
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):