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ID: ALA2403789
Max Phase: Preclinical
Molecular Formula: C22H28N2O3
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CC(=O)O)NCCOCCN1c2ccccc2CCc2ccccc21
Standard InChI: InChI=1S/C22H28N2O3/c1-17(16-22(25)26)23-12-14-27-15-13-24-20-8-4-2-6-18(20)10-11-19-7-3-5-9-21(19)24/h2-9,17,23H,10-16H2,1H3,(H,25,26)
Standard InChI Key: ZOIPJVQREOAZBU-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 2 451 Activities
GABA transporter 4 930 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: 368.48 | Molecular Weight (Monoisotopic): 368.2100 | AlogP: 3.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 61.80 | Molecular Species: ZWITTERION | HBA: 4 | 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: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.66 |
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):