| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556178
Max Phase: Preclinical
Molecular Formula: C24H29ClF2N2O3
Molecular Weight: 430.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccc(F)cc3CCc3cc(F)ccc32)C1
Standard InChI: InChI=1S/C24H28F2N2O3.ClH/c25-20-5-7-22-17(14-20)3-4-18-15-21(26)6-8-23(18)28(22)11-13-31-12-10-27-9-1-2-19(16-27)24(29)30;/h5-8,14-15,19H,1-4,9-13,16H2,(H,29,30);1H/t19-;/m1./s1
Standard InChI Key: OUQICJWKZHSZRM-FSRHSHDFSA-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: 430.50 | Molecular Weight (Monoisotopic): 430.2068 | AlogP: 4.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.01 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 9.25 | CX LogP: 1.96 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.11 |
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):