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ID: ALA2403791
Max Phase: Preclinical
Molecular Formula: C20H24N2O3S
Molecular Weight: 372.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CC(=O)O)NCCOCCN1c2ccccc2Sc2ccccc21
Standard InChI: InChI=1S/C20H24N2O3S/c1-15(14-20(23)24)21-10-12-25-13-11-22-16-6-2-4-8-18(16)26-19-9-5-3-7-17(19)22/h2-9,15,21H,10-14H2,1H3,(H,23,24)
Standard InChI Key: WNFXBXMZWZDKQF-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 4 930 Activities
GABA transporter 2 451 Activities
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GABA transporter 3 681 Activities
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GABA transporter 1 1980 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: 372.49 | Molecular Weight (Monoisotopic): 372.1508 | AlogP: 3.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 61.80 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.74 | CX Basic pKa: 9.78 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.93 |
References
| 1. Sitka I, Allmendinger L, Fülep G, Höfner G, Wanner KT.. (2013) Synthesis of N-substituted acyclic β-amino acids and their investigation as GABA uptake inhibitors., 65 [PMID:23770450] [10.1016/j.ejmech.2013.04.063] |
Source
Source(1):