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ID: ALA3941169
Max Phase: Preclinical
Molecular Formula: C31H32N2O4
Molecular Weight: 496.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(OCCCCCn3ccnc3CCC(=O)O)c3ccccc3-c3ccccc32)cc1
Standard InChI: InChI=1S/C31H32N2O4/c1-36-24-15-13-23(14-16-24)31(27-11-5-3-9-25(27)26-10-4-6-12-28(26)31)37-22-8-2-7-20-33-21-19-32-29(33)17-18-30(34)35/h3-6,9-16,19,21H,2,7-8,17-18,20,22H2,1H3,(H,34,35)
Standard InChI Key: CTWSBOSWNLVAIR-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: 496.61 | Molecular Weight (Monoisotopic): 496.2362 | AlogP: 6.07 | #Rotatable Bonds: 12 |
| 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: 4.26 | CX Basic pKa: 6.14 | CX LogP: 4.47 | CX LogD: 3.23 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.28 |
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):