W146   Click here for help

GtoPdb Ligand ID: 2931

Synonyms: W 146 | W-146 | W146_02-01
PDB Ligand
Compound class: Synthetic organic
Comment: In its hydrate form, this compound is known as ML056.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 122.46
Molecular weight 342.17
XLogP 2.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
Isomeric SMILES CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N
InChI InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1
InChI Key FWJRVGZWNDOOFH-OAHLLOKOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl]phosphonic acid
Synonyms Click here for help
W 146 | W-146 | W146_02-01
Database Links Click here for help
BindingDB Ligand 50324676
CAS Registry No. 909725-61-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1221649
GtoPdb PubChem SID 135651317
PubChem CID 6857802
RCSB PDB Ligand ML5
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Tocris
W146
Cat. No. 3602