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ID: ALA3969687
Max Phase: Preclinical
Molecular Formula: C31H30N2O4
Molecular Weight: 494.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(/C=C/COCCn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1
Standard InChI: InChI=1S/C31H30N2O4/c1-36-24-13-11-23(12-14-24)31(27-9-4-2-7-25(27)26-8-3-5-10-28(26)31)17-6-21-37-22-20-33-19-18-32-29(33)15-16-30(34)35/h2-14,17-19H,15-16,20-22H2,1H3,(H,34,35)/b17-6+
Standard InChI Key: HRUZDAUMBPGGNG-UBKPWBPPSA-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: 494.59 | Molecular Weight (Monoisotopic): 494.2206 | AlogP: 5.50 | #Rotatable Bonds: 11 |
| Polar Surface Area: 73.58 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.06 | CX Basic pKa: 6.10 | CX LogP: 3.81 | CX LogD: 2.53 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.22 | Np Likeness Score: -0.32 |
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):