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ID: ALA473037
Max Phase: Preclinical
Molecular Formula: C20H35NO2
Molecular Weight: 321.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCNCc1ccc(OC)c(O)c1
Standard InChI: InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-10-11-12-15-21-17-18-13-14-20(23-2)19(22)16-18/h13-14,16,21-22H,3-12,15,17H2,1-2H3
Standard InChI Key: JDKPVYCGWSWPHW-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 3 681 Activities
GABA transporter 4 930 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: 321.50 | Molecular Weight (Monoisotopic): 321.2668 | AlogP: 5.41 | #Rotatable Bonds: 14 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 8.98 | CX LogP: 5.52 | CX LogD: 4.25 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: 0.10 |
References
| 1. Kragler A, Höfner G, Wanner KT.. (2008) Synthesis and biological evaluation of aminomethylphenol derivatives as inhibitors of the murine GABA transporters mGAT1-mGAT4., 43 (11): [PMID:18395300] [10.1016/j.ejmech.2008.01.005] |
Source
Source(1):