SID11111959

ID: ALA1361446

Chembl Id: CHEMBL1361446

Cas Number: 60643-86-9

PubChem CID: 157018

Max Phase: Preclinical

Molecular Formula: C6H11NO2

Molecular Weight: 129.16

Molecule Type: Small molecule

Names and Identifiers

Synonyms: R-Vigabatrin | 77162-51-7|(R)-Vigabatrin|(4R)-4-aminohex-5-enoic acid|(R)-4-Aminohex-5-enoic acid|R-(-)-Vigabatrin|(R)-(-)-Vigabatrin|5-Hexenoic acid, 4-amino-, (4R)-|ODN92S847A|(4R)-4-azaniumylhex-5-enoate|CHEMBL1361446|Vigabatrin, (R)-|(-)-gamma-Vinyl GABA|RMI 71894|UNII-ODN92S847A|R-Vigabatrin|Tocris-0808|Lopac-V-8261|(R)-4-Aminohex-5-enoicacid|SCHEMBL9132153|VIGABATRIN, R-(-)-|DTXSID30227925|(-)-.GAMMA.-VINYL GABA|4(R)-AMINO-5-HEXENOIC ACID|BDBM50357219|MFCD00274077|RMI-71894|NCGC00016087-01Show More⌵

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

Alternative Forms

1. Parent:

   

   ALA1361446

   (4R)-4-aminohex-5-enoic acid

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

Calculated 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: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.61

CX Basic pKa: 9.91

CX LogP: -2.09

CX LogD: -2.09

Aromatic Rings: ┄

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, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays