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Chemical structure of (Rac)-SHIN2

GC69797

(Rac)-SHIN2

Also known as 6-amino-4-[3-(hydroxymethyl)-5-(5-hydroxypent-1-ynyl)phenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

(Rac)-SHIN2 is a serine hydroxymethyltransferase (SHMT) inhibitor with a 1,4-dihydropyran[2,3-c]pyrazole structure· It is involved in folate or one-carbon metabolism pathways and prevents viral infections· SHMT1 and SHMT2 are cytosolic and/or mitochondrial isoforms of serine hydroxymethyltransferase respectively

ChemicalCAS2204289-53-0MW406.48FormulaC23H26N4O3
CAS number
2204289-53-0
Molecular weight
406.48
Formula
C23H26N4O3
Solubility
DMSO : 110 mg/mL (270·62 mM; Need ultrasonic)
InChIKey
IWUCUJZMKDHLOF-UHFFFAOYSA-N
Catalogue number
GC69797
Brand
GLPBIO
Computed properties PubChem CID 134335035 · XLogP 3.1 · TPSA 128 Ų · H-bond donors 4
XLogP
3.1
TPSA
128 Ų
H-bond donors
4
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
30

SMILES CC1=C2C(=NN1)OC(=C(C2(C3=CC(=CC(=C3)C#CCCCO)CO)C(C)C)C#N)N

Computed descriptors from PubChem (CID 134335035), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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