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ID: ALA2403787
Max Phase: Preclinical
Molecular Formula: C28H31NO5
Molecular Weight: 461.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(/C=C/CNCCC(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C28H31NO5/c1-32-24-11-5-21(6-12-24)28(18-4-19-29-20-17-27(30)31,22-7-13-25(33-2)14-8-22)23-9-15-26(34-3)16-10-23/h4-16,18,29H,17,19-20H2,1-3H3,(H,30,31)/b18-4+
Standard InChI Key: OKIMTJUVMWQMBT-JJPRUIFNSA-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: 461.56 | Molecular Weight (Monoisotopic): 461.2202 | AlogP: 4.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 77.02 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.27 | CX Basic pKa: 9.68 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: -0.07 |
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):