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Chemical structure of NSC 668036

GC44467

NSC 668036

Also known as 3-methyl-2-[2-[[3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]butanoyl]amino]propanoyloxy]butanoic acid

NSC 668036 is an inhibitor of the Dishevelled (Dvl) protein PDZ domain (Kd = 240 μM for mouse Dvl1 PDZ domain)

ChemicalCAS144678-63-7MW460.5FormulaC21H36N2O9
CAS number
144678-63-7
Molecular weight
460.5
Formula
C21H36N2O9
Solubility
DMF： 33 mg/ml,DMSO： 25 mg/ml,Ethanol： 33 mg/ml,Ethanol：PBS (pH 7·2) (1：4)： 0·20 mg/ml
InChIKey
IPICFSFUAKDZEI-UHFFFAOYSA-N
Catalogue number
GC44467
Brand
GLPBIO
Computed properties PubChem CID 381448 · XLogP 3.2 · TPSA 157 Ų · H-bond donors 3
XLogP
3.2
TPSA
157 Ų
H-bond donors
3
H-bond acceptors
9
Rotatable bonds
14
Heavy atoms
32

SMILES CC(C)C(C(=O)NC(C)C(=O)OC(C(C)C)C(=O)O)OC(=O)C(C)NC(=O)OC(C)(C)C

Computed descriptors from PubChem (CID 381448), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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