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ID: ALA3964804
Max Phase: Preclinical
Molecular Formula: C29H28N2O4
Molecular Weight: 468.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2(OCCCCn3cncc3CC(=O)O)c3ccccc3-c3ccccc32)cc1
Standard InChI: InChI=1S/C29H28N2O4/c1-34-23-14-12-21(13-15-23)29(26-10-4-2-8-24(26)25-9-3-5-11-27(25)29)35-17-7-6-16-31-20-30-19-22(31)18-28(32)33/h2-5,8-15,19-20H,6-7,16-18H2,1H3,(H,32,33)
Standard InChI Key: XBECDTZDQSYKDN-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: 468.55 | Molecular Weight (Monoisotopic): 468.2049 | AlogP: 5.29 | #Rotatable Bonds: 10 |
| 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: 3.84 | CX Basic pKa: 6.35 | CX LogP: 4.03 | CX LogD: 2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -0.16 |
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):