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ID: ALA3982271
Max Phase: Preclinical
Molecular Formula: C28H26N2O4
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(OCCCn3cnc(CC(=O)O)c3)c3ccccc3-c3ccccc32)cc1
Standard InChI: InChI=1S/C28H26N2O4/c1-33-22-13-11-20(12-14-22)28(34-16-6-15-30-18-21(29-19-30)17-27(31)32)25-9-4-2-7-23(25)24-8-3-5-10-26(24)28/h2-5,7-14,18-19H,6,15-17H2,1H3,(H,31,32)
Standard InChI Key: MBYWTWATGDSTPZ-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 2 451 Activities
GABA transporter 1 1980 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: 454.53 | Molecular Weight (Monoisotopic): 454.1893 | AlogP: 4.90 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.58 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 6.17 | CX LogP: 3.52 | CX LogD: 2.32 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.12 |
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):