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ID: ALA2203661
Max Phase: Preclinical
Molecular Formula: C7H9F2NO2
Molecular Weight: 177.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H]1C(=C(F)F)CC[C@@H]1C(=O)O
Standard InChI: InChI=1S/C7H9F2NO2/c8-6(9)3-1-2-4(5(3)10)7(11)12/h4-5H,1-2,10H2,(H,11,12)/t4-,5+/m0/s1
Standard InChI Key: PJSNEDZYDBCQQO-CRCLSJGQSA-N
Associated Targets(Human)
Gamma-amino-N-butyrate transaminase 140 Activities
Hepatocyte 2737 Activities
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HERG 29587 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 3A4/3A5 100 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 1A2 26471 Activities
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Succinate semialdehyde dehydrogenase 19 Activities
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Aspartate aminotransferase, cytoplasmic 118 Activities
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GABA receptor rho-1 subunit 233 Activities
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GABA transporter 3 176 Activities
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GABA transporter 2 120 Activities
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Betaine transporter 274 Activities
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GABA transporter 1 308 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Gamma-amino-N-butyrate transaminase 95 Activities
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Escherichia coli 133304 Activities
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Salmonella typhimurium 15756 Activities
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Canis familiaris 36305 Activities
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GABA transporter 4 930 Activities
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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: 177.15 | Molecular Weight (Monoisotopic): 177.0601 | AlogP: 0.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 9.87 | CX LogP: -1.88 | CX LogD: -1.88 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: 0.88 |
References
| 1. Pan Y, Gerasimov MR, Kvist T, Wellendorph P, Madsen KK, Pera E, Lee H, Schousboe A, Chebib M, Bräuner-Osborne H, Craft CM, Brodie JD, Schiffer WK, Dewey SL, Miller SR, Silverman RB.. (2012) (1S, 3S)-3-amino-4-difluoromethylenyl-1-cyclopentanoic acid (CPP-115), a potent γ-aminobutyric acid aminotransferase inactivator for the treatment of cocaine addiction., 55 (1): [PMID:22128851] [10.1021/jm201231w] |
Source
Source(1):