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ID: ALA4083390
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(OC1CCN(Cc2ccccc2)CC1)c1ccccc1
Standard InChI: InChI=1S/C19H21NO2/c21-19(17-9-5-2-6-10-17)22-18-11-13-20(14-12-18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2
Standard InChI Key: SBQQIGHODWKFKK-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: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 3.51 | #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: 8.67 | CX LogP: 3.73 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.58 |
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):