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ID: ALA77423
Max Phase: Preclinical
Molecular Formula: C27H26F3NO3
Molecular Weight: 469.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CCCN(CCOC(c2ccc(F)cc2)(c2ccc(F)cc2)c2ccc(F)cc2)C1
Standard InChI: InChI=1S/C27H26F3NO3/c28-23-9-3-20(4-10-23)27(21-5-11-24(29)12-6-21,22-7-13-25(30)14-8-22)34-17-16-31-15-1-2-19(18-31)26(32)33/h3-14,19H,1-2,15-18H2,(H,32,33)
Standard InChI Key: GTKDQZXNADEHML-UHFFFAOYSA-N
Associated Targets(Human)
GABA transporter 1 308 Activities
GABA transporter 3 176 Activities
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Betaine transporter 274 Activities
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Associated Targets(non-human)
GABA transporter 2 37 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: 469.50 | Molecular Weight (Monoisotopic): 469.1865 | AlogP: 5.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 8.97 | CX LogP: 3.23 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.71 |
References
| 1. Dhar TG, Borden LA, Tyagarajan S, Smith KE, Branchek TA, Weinshank RL, Gluchowski C.. (1994) Design, synthesis and evaluation of substituted triarylnipecotic acid derivatives as GABA uptake inhibitors: identification of a ligand with moderate affinity and selectivity for the cloned human GABA transporter GAT-3., 37 (15): [PMID:8057281] [10.1021/jm00041a012] |
Source
Source(1):