| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325501
Max Phase: Preclinical
Molecular Formula: C26H32F3N3O2
Molecular Weight: 475.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)CC2)CC1
Standard InChI: InChI=1S/C26H32F3N3O2/c1-31-14-12-23(13-15-31)32-16-10-22(11-17-32)30-25(33)20-4-2-19(3-5-20)18-34-24-8-6-21(7-9-24)26(27,28)29/h2-9,22-23H,10-18H2,1H3,(H,30,33)
Standard InChI Key: HSZZUBRMIFJQQA-UHFFFAOYSA-N
Associated Targets(Human)
Glycine transporter 2 697 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: 475.56 | Molecular Weight (Monoisotopic): 475.2447 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.81 | 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: 9.41 | CX LogP: 3.55 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.66 | Np Likeness Score: -1.18 |
References
| 1. Takahashi E, Arai T, Akahira M, Nakajima M, Nishimura K, Omori Y, Kumagai H, Suzuki T, Hayashi R.. (2014) The discovery of potent glycine transporter type-2 inhibitors: design and synthesis of phenoxymethylbenzamide derivatives., 24 (18): [PMID:25176190] [10.1016/j.bmcl.2014.06.059] |
Source
Source(1):