| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA541556
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O3
Molecular Weight: 366.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCOCCn2c3ccccc3c3ccccc32)C1
Standard InChI: InChI=1S/C22H26N2O3.ClH/c25-22(26)17-6-5-11-23(16-17)12-14-27-15-13-24-20-9-3-1-7-18(20)19-8-2-4-10-21(19)24;/h1-4,7-10,17H,5-6,11-16H2,(H,25,26);1H/t17-;/m1./s1
Standard InChI Key: LIJCNRIEOXELFT-UNTBIKODSA-N
Associated Targets(non-human)
GABA transporter 97 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: 366.46 | Molecular Weight (Monoisotopic): 366.1943 | AlogP: 3.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.70 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.54 | CX Basic pKa: 9.20 | CX LogP: 0.79 | CX LogD: 0.78 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -0.87 |
References
| 1. Andersen KE, Sørensen JL, Lau J, Lundt BF, Petersen H, Huusfeldt PO, Suzdak PD, Swedberg MD.. (2001) Synthesis of novel gamma-aminobutyric acid (GABA) uptake inhibitors. 5.(1) Preparation and structure-activity studies of tricyclic analogues of known GABA uptake inhibitors., 44 (13): [PMID:11405652] [10.1021/jm990513k] |
Source
Source(1):