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ID: ALA3923220
Max Phase: Preclinical
Molecular Formula: C30H32N2O6
Molecular Weight: 516.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(OCCn2ccnc2CCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C30H32N2O6/c1-35-25-10-4-22(5-11-25)30(23-6-12-26(36-2)13-7-23,24-8-14-27(37-3)15-9-24)38-21-20-32-19-18-31-28(32)16-17-29(33)34/h4-15,18-19H,16-17,20-21H2,1-3H3,(H,33,34)
Standard InChI Key: CYTXOEVJXLPHQL-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 3 681 Activities
GABA transporter 4 930 Activities
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GABA transporter 1 1980 Activities
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GABA transporter 2 451 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: 516.59 | Molecular Weight (Monoisotopic): 516.2260 | AlogP: 4.93 | #Rotatable Bonds: 13 |
| Polar Surface Area: 92.04 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 6.09 | CX LogP: 3.39 | CX LogD: 2.13 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -0.52 |
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):