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Chemical structure of DI-591

GC62721

DI-591

Also known as (2S)-N-[(1S)-1-cyclohexyl-2-(3-morpholin-4-ylpropanoylamino)ethyl]-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

DI-591 is a potent, high-affinity and cell-permeable inhibitor of the DCN1-UBC12 interaction· DI-591 binds to DCN1 and DCN2 with Ki values of 12?nM and 10·4 nM, respectively and has no appreciable binding to DCN3, DCN4, and DCN5 proteins· DI-591 selectively inhibits neddylation of cullin 3 but has no or minimal effect on neddylation of other cullin family members

ChemicalCAS2245887-38-9MW585.8FormulaC31H47N5O4S
CAS number
2245887-38-9
Molecular weight
585.8
Formula
C31H47N5O4S
InChIKey
CNJKDQGPBAWNRY-IZZNHLLZSA-N
Catalogue number
GC62721
Brand
GLPBIO
Computed properties PubChem CID 131750123 · XLogP 4.3 · TPSA 141 Ų · H-bond donors 3
XLogP
4.3
TPSA
141 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
13
Heavy atoms
41

SMILES CCC(=O)N[C@@H](CC1=NC2=C(S1)C=C(C=C2)C(C)C)C(=O)N[C@H](CNC(=O)CCN3CCOCC3)C4CCCCC4

Computed descriptors from PubChem (CID 131750123), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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