| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325488
Max Phase: Preclinical
Molecular Formula: C38H45N3O2
Molecular Weight: 575.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CCN(C4CCN(Cc5ccc6ccccc6c5)CC4)C3)cc2)cc1
Standard InChI: InChI=1S/C38H45N3O2/c1-38(2,3)33-14-16-36(17-15-33)43-27-28-8-12-31(13-9-28)37(42)39-34-18-23-41(26-34)35-19-21-40(22-20-35)25-29-10-11-30-6-4-5-7-32(30)24-29/h4-17,24,34-35H,18-23,25-27H2,1-3H3,(H,39,42)
Standard InChI Key: ZQMJKQGLBIJIRP-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: 575.80 | Molecular Weight (Monoisotopic): 575.3512 | AlogP: 7.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 44.81 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.11 | CX LogP: 6.87 | CX LogD: 5.09 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.24 | Np Likeness Score: -1.23 |
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):