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ID: ALA1361446
Max Phase: Preclinical
Molecular Formula: C6H11NO2
Molecular Weight: 129.16
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): R-Vigabatrin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C[C@H](N)CCC(=O)O
Standard InChI: InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Standard InChI Key: PJDFLNIOAUIZSL-YFKPBYRVSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 129.16 | Molecular Weight (Monoisotopic): 129.0790 | AlogP: 0.36 | #Rotatable Bonds: 4 |
| 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: 4.61 | CX Basic pKa: 9.91 | CX LogP: -2.09 | CX LogD: -2.09 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.54 | Np Likeness Score: 1.30 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. Thondorf I, Voigt V, Schäfer S, Gebauer S, Zebisch K, Laug L, Brandsch M.. (2011) Three-dimensional quantitative structure-activity relationship analyses of substrates of the human proton-coupled amino acid transporter 1 (hPAT1)., 19 (21): [PMID:21955456] [10.1016/j.bmc.2011.08.058] |
| 5. PubChem BioAssay data set, |
