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ID: ALA2403783
Max Phase: Preclinical
Molecular Formula: C21H26N2O3
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCNCCOCCN1c2ccccc2CCc2ccccc21
Standard InChI: InChI=1S/C21H26N2O3/c24-21(25)11-12-22-13-15-26-16-14-23-19-7-3-1-5-17(19)9-10-18-6-2-4-8-20(18)23/h1-8,22H,9-16H2,(H,24,25)
Standard InChI Key: KDPCOTMDCXYAMM-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 4 930 Activities
GABA transporter 3 681 Activities
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GABA transporter 2 451 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: 354.45 | Molecular Weight (Monoisotopic): 354.1943 | AlogP: 3.00 | #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: 3.67 | CX Basic pKa: 9.69 | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.64 |
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):