| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA112496
Max Phase: Preclinical
Molecular Formula: C7H7F2NO
Molecular Weight: 159.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCc1cc(F)c(O)c(F)c1
Standard InChI: InChI=1S/C7H7F2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H,3,10H2
Standard InChI Key: XIGBWMMDVPCKSD-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor rho-1 subunit 233 Activities
Gamma-amino-N-butyrate transaminase 140 Activities
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Associated Targets(non-human)
Gamma-amino-N-butyrate transaminase 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GABA B receptor 127 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 |
|---|
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: 159.14 | Molecular Weight (Monoisotopic): 159.0496 | AlogP: 1.13 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.34 | CX Basic pKa: 9.14 | CX LogP: 0.26 | CX LogD: 0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.64 | Np Likeness Score: -0.44 |
References
| 1. Chebib M, Johnston GA, Mattsson JP, Rydström K, Nilsson K, Qiu J, Stevenson SH, Silverman RB.. (1999) Aminomethyl-2,6-difluorophenols as a novel class of increased lipophilicity GABA(C) receptor antagonists., 9 (21): [PMID:10560731] [10.1016/s0960-894x(99)00542-9] |
| 2. Qiu J, Stevenson SH, O'Beirne MJ, Silverman RB.. (1999) 2,6-Difluorophenol as a bioisostere of a carboxylic acid: bioisosteric analogues of gamma-aminobutyric acid., 42 (2): [PMID:9925739] [10.1021/jm980435l] |
| 3. Meanwell NA.. (2011) Synopsis of some recent tactical application of bioisosteres in drug design., 54 (8): [PMID:21413808] [10.1021/jm1013693] |
| 4. Gillis EP, Eastman KJ, Hill MD, Donnelly DJ, Meanwell NA.. (2015) Applications of Fluorine in Medicinal Chemistry., 58 (21): [PMID:26200936] [10.1021/acs.jmedchem.5b00258] |
| 5. Meanwell NA.. (2018) Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design., 61 (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788] |
Source
Source(1):