| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3970338
Max Phase: Preclinical
Molecular Formula: C21H26N4O3
Molecular Weight: 382.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(CNC(=O)c2ccc(C#N)c(OC3CCN(C)CC3)c2)on1
Standard InChI: InChI=1S/C21H26N4O3/c1-14(2)19-11-18(28-24-19)13-23-21(26)15-4-5-16(12-22)20(10-15)27-17-6-8-25(3)9-7-17/h4-5,10-11,14,17H,6-9,13H2,1-3H3,(H,23,26)
Standard InChI Key: BELWYPHIWGNHNP-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: 382.46 | Molecular Weight (Monoisotopic): 382.2005 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 8.39 | CX LogP: 2.16 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.83 | Np Likeness Score: -1.53 |
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):