| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325506
Max Phase: Preclinical
Molecular Formula: C22H25F3N2O2
Molecular Weight: 406.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1
Standard InChI: InChI=1S/C22H25F3N2O2/c1-2-27-13-11-19(12-14-27)26-21(28)17-5-3-16(4-6-17)15-29-20-9-7-18(8-10-20)22(23,24)25/h3-10,19H,2,11-15H2,1H3,(H,26,28)
Standard InChI Key: LRJHGQPUWPIJAG-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: 406.45 | Molecular Weight (Monoisotopic): 406.1868 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 3.88 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -1.41 |
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):