| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA563076
Max Phase: Preclinical
Molecular Formula: C23H26ClF3N2O3S
Molecular Weight: 466.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C1
Standard InChI: InChI=1S/C23H25F3N2O3S.ClH/c24-23(25,26)17-7-8-21-19(14-17)28(18-5-1-2-6-20(18)32-21)11-13-31-12-10-27-9-3-4-16(15-27)22(29)30;/h1-2,5-8,14,16H,3-4,9-13,15H2,(H,29,30);1H/t16-;/m1./s1
Standard InChI Key: CEKFZEJQDDOOSG-PKLMIRHRSA-N
Associated Targets(non-human)
GABA transporter 97 Activities
GABA transporter 190 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 466.53 | Molecular Weight (Monoisotopic): 466.1538 | AlogP: 5.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.01 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 9.25 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.37 |
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):