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ID: ALA3940131
Max Phase: Preclinical
Molecular Formula: C29H26N2O3
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(/C=C/Cn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1
Standard InChI: InChI=1S/C29H26N2O3/c1-34-22-13-11-21(12-14-22)29(17-6-19-31-20-18-30-27(31)15-16-28(32)33)25-9-4-2-7-23(25)24-8-3-5-10-26(24)29/h2-14,17-18,20H,15-16,19H2,1H3,(H,32,33)/b17-6+
Standard InChI Key: JGLVTQVOBFINSR-UBKPWBPPSA-N
Associated Targets(non-human)
GABA transporter 2 451 Activities
GABA transporter 3 681 Activities
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GABA transporter 4 930 Activities
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GABA transporter 1 1980 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: 450.54 | Molecular Weight (Monoisotopic): 450.1943 | AlogP: 5.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.03 | CX Basic pKa: 6.36 | CX LogP: 3.83 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.22 |
References
| 1. Kerscher-Hack S, Renukappa-Gutke T, Höfner G, Wanner KT.. (2016) Synthesis and biological evaluation of a series of N-alkylated imidazole alkanoic acids as mGAT3 selective GABA uptake inhibitors., 124 [PMID:27654218] [10.1016/j.ejmech.2016.09.012] |
Source
Source(1):