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ID: ALA4747359
Max Phase: Preclinical
Molecular Formula: C6H8FNO2
Molecular Weight: 145.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@H]1C=C(C(=O)O)C[C@@H]1F
Standard InChI: InChI=1S/C6H8FNO2/c7-4-1-3(6(9)10)2-5(4)8/h2,4-5H,1,8H2,(H,9,10)/t4-,5-/m0/s1
Standard InChI Key: BKNQWWQSPJIUPN-WHFBIAKZSA-N
Associated Targets(Human)
Aspartate aminotransferase, mitochondrial 3 Activities
Ornithine aminotransferase, mitochondrial 13 Activities
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Associated Targets(non-human)
Gamma-amino-N-butyrate transaminase 192 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 145.13 | Molecular Weight (Monoisotopic): 145.0539 | AlogP: 0.07 | #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: 3.96 | CX Basic pKa: 8.62 | CX LogP: -2.49 | CX LogD: -2.51 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.55 | Np Likeness Score: 1.18 |
References
| 1. Shen S,Doubleday PF,Weerawarna PM,Zhu W,Kelleher NL,Silverman RB. (2020) Mechanism-Based Design of 3-Amino-4-Halocyclopentenecarboxylic Acids as Inactivators of GABA Aminotransferase., 11 (10): [PMID:33062178] [10.1021/acsmedchemlett.9b00672] |
Source
Source(1):