| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325495
Max Phase: Preclinical
Molecular Formula: C25H30F3N3O2
Molecular Weight: 461.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4)cc3)C2)CC1
Standard InChI: InChI=1S/C25H30F3N3O2/c1-30-13-11-22(12-14-30)31-15-10-21(16-31)29-24(32)19-4-2-18(3-5-19)17-33-23-8-6-20(7-9-23)25(26,27)28/h2-9,21-22H,10-17H2,1H3,(H,29,32)
Standard InChI Key: RVRQRQKTOQUXNF-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: 461.53 | Molecular Weight (Monoisotopic): 461.2290 | AlogP: 4.18 | #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: 9.09 | CX LogP: 3.49 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.70 | Np Likeness Score: -1.32 |
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):