| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325508
Max Phase: Preclinical
Molecular Formula: C22H24F4N2O2
Molecular Weight: 424.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(CCF)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C22H24F4N2O2/c23-11-14-28-12-9-19(10-13-28)27-21(29)17-3-1-16(2-4-17)15-30-20-7-5-18(6-8-20)22(24,25)26/h1-8,19H,9-15H2,(H,27,29)
Standard InChI Key: NQLOMYZJOWNREZ-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: 424.44 | Molecular Weight (Monoisotopic): 424.1774 | AlogP: 4.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.26 | CX LogP: 3.72 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.67 | 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):