| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325496
Max Phase: Preclinical
Molecular Formula: C24H29Cl2N3O2
Molecular Weight: 462.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(N2CCC(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)cc3)C2)CC1
Standard InChI: InChI=1S/C24H29Cl2N3O2/c1-28-11-9-21(10-12-28)29-13-8-20(15-29)27-24(30)18-4-2-17(3-5-18)16-31-23-7-6-19(25)14-22(23)26/h2-7,14,20-21H,8-13,15-16H2,1H3,(H,27,30)
Standard InChI Key: XNDVKZIHBSAUMX-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: 462.42 | Molecular Weight (Monoisotopic): 461.1637 | AlogP: 4.47 | #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: 3.82 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.42 |
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):