| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA543108
Max Phase: Preclinical
Molecular Formula: C24H30Cl2N2O3
Molecular Weight: 428.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1
Standard InChI: InChI=1S/C24H29ClN2O3.ClH/c25-21-10-9-19-8-7-18-4-1-2-6-22(18)27(23(19)16-21)13-15-30-14-12-26-11-3-5-20(17-26)24(28)29;/h1-2,4,6,9-10,16,20H,3,5,7-8,11-15,17H2,(H,28,29);1H/t20-;/m1./s1
Standard InChI Key: DONMADPWKKWSOE-VEIFNGETSA-N
Associated Targets(non-human)
GABA transporter 97 Activities
GABA transporter 190 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 428.96 | Molecular Weight (Monoisotopic): 428.1867 | AlogP: 4.39 | #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: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.05 |
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):