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ID: ALA4078727
Max Phase: Preclinical
Molecular Formula: C20H21F3N2O
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C20H21F3N2O/c21-20(22,23)17-8-4-7-16(13-17)19(26)24-18-9-11-25(12-10-18)14-15-5-2-1-3-6-15/h1-8,13,18H,9-12,14H2,(H,24,26)
Standard InChI Key: LICZEOMACSFGSQ-UHFFFAOYSA-N
Associated Targets(Human)
GABA transporter 1 308 Activities
Betaine transporter 274 Activities
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GABA transporter 2 120 Activities
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GABA transporter 3 176 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: 362.39 | Molecular Weight (Monoisotopic): 362.1606 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.51 | CX LogP: 3.68 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.89 | Np Likeness Score: -1.61 |
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):