fludalanine   Click here for help

GtoPdb Ligand ID: 10810

Synonyms: 3-fluoro-D-alanine | MK-0642 | MK0642
Compound class: Synthetic organic
Comment: Fludalanine is a small alanine derivative that acts as bacterial cell wall component mimetic and antibacterial.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 63.32
Molecular weight 107.04
XLogP -2.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [C@]([2H])(C(=O)O)(CF)N
Isomeric SMILES [C@]([2H])(C(=O)O)(CF)N
InChI InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/i2D
InChI Key UYTSRQMXRROFPU-LIIDHCAMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-2-deuterio-3-fluoropropanoic acid
International Nonproprietary Names Click here for help
INN number INN
4306 fludalanine
Synonyms Click here for help
3-fluoro-D-alanine | MK-0642 | MK0642
Database Links Click here for help
CAS Registry No. 35523-45-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL2107426
GtoPdb PubChem SID 405560251
PubChem CID 146933
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