| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4077103
Max Phase: Preclinical
Molecular Formula: C19H19Cl2NO2
Molecular Weight: 364.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C19H19Cl2NO2/c20-15-6-7-17(18(21)12-15)19(23)24-16-8-10-22(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2
Standard InChI Key: VLPWCRXSMMESFA-UHFFFAOYSA-N
Associated Targets(Human)
GABA transporter 1 308 Activities
Associated Targets(non-human)
GABA transporter 2 451 Activities
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GABA transporter 3 681 Activities
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GABA transporter 4 930 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: 364.27 | Molecular Weight (Monoisotopic): 363.0793 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 4.94 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.16 |
References
| 1. Jørgensen L, Al-Khawaja A, Kickinger S, Vogensen SB, Skovgaard-Petersen J, Rosenthal E, Borkar N, Löffler R, Madsen KK, Bräuner-Osborne H, Schousboe A, Ecker GF, Wellendorph P, Clausen RP.. (2017) Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1)., 60 (21): [PMID:28991462] [10.1021/acs.jmedchem.7b00924] |
Source
Source(1):