migoprotafib   Click here for help

GtoPdb Ligand ID: 12970

Synonyms: GDC-1971 | GDC1971 | RLY-1971 | RLY1971
PDB Ligand
Compound class: Synthetic organic
Comment: Migoprotafib (GDC-1971) is an oral allosteric protein tyrosine phosphatase SHP2 inhibitor [1]. It forces the enzyme towards its closed and inactive conformation. Inhibition of SHP2 is reported to block RAS-driven MAPK signalling in tumours, and is of interest for the treatment of cancers with oncogenic KRAS proteins.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 103.2
Molecular weight 454.53
XLogP 1.86
No. Lipinski's rules broken 0
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Canonical SMILES C1=CC2=C(C=C1)OC3(CCN(CC3)C4=CN=C5C(=N4)NN=C5N6CCCC7=NC=CC=C76)[C@@H]2N
Isomeric SMILES C1CC2=C(C=CC=N2)N(C1)C3=NNC4=NC(=CN=C43)N5CCC6(CC5)[C@@H](C7=CC=CC=C7O6)N
InChI InChI=1S/C25H26N8O/c26-22-16-5-1-2-8-19(16)34-25(22)9-13-32(14-10-25)20-15-28-21-23(29-20)30-31-24(21)33-12-4-6-17-18(33)7-3-11-27-17/h1-3,5,7-8,11,15,22H,4,6,9-10,12-14,26H2,(H,29,30,31)/t22-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12530 migoprotafib
Synonyms Click here for help
GDC-1971 | GDC1971 | RLY-1971 | RLY1971
Database Links Click here for help
BindingDB Ligand 484868
CAS Registry No. 2377352-49-1 (source: WHO INN record)
GtoPdb PubChem SID 485206091
PubChem CID 139512018
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UniChem Compound Search for chemical match using the InChIKey RGCGBFIARQENML-JOCHJYFZSA-N
UniChem Connectivity Search for chemical match using the InChIKey RGCGBFIARQENML-JOCHJYFZSA-N