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ID: ALA3403565
Max Phase: Preclinical
Molecular Formula: C25H27F6NO3
Molecular Weight: 503.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCOC(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)[C@@H]1CCCC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C25H27F6NO3/c1-32(21-5-3-2-4-20(21)23(33)34)14-15-35-22(16-6-10-18(11-7-16)24(26,27)28)17-8-12-19(13-9-17)25(29,30)31/h6-13,20-22H,2-5,14-15H2,1H3,(H,33,34)/t20-,21+/m0/s1
Standard InChI Key: HTIZULDALLMMIY-LEWJYISDSA-N
Associated Targets(non-human)
GABA transporter 2 451 Activities
GABA transporter 1 1980 Activities
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GABA transporter 3 681 Activities
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GABA transporter 4 930 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: 503.48 | Molecular Weight (Monoisotopic): 503.1895 | AlogP: 6.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.77 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.29 | CX Basic pKa: 9.94 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.44 |
References
| 1. Vogensen SB, Jørgensen L, Madsen KK, Jurik A, Borkar N, Rosatelli E, Nielsen B, Ecker GF, Schousboe A, Clausen RP.. (2015) Structure activity relationship of selective GABA uptake inhibitors., 23 (10): [PMID:25882526] [10.1016/j.bmc.2015.03.060] |
Source
Source(1):