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Chemical structure of PDK-IN-1

GC75419

PDK-IN-1

Also known as 5-(5-bromo-1-methylpyrrolo[2,3-b]pyridin-3-yl)-6-(5-methoxy-1H-indol-3-yl)-1,2,4-triazin-3-amine

PDK-IN-1 (compound 7o) is a pyruvate dehydrogenase kinase (PDK) inhibitor

ChemicalCAS2897696-10-3MW450.29FormulaC20H16BrN7O
CAS number
2897696-10-3
Molecular weight
450.29
Formula
C20H16BrN7O
Solubility
DMSO： 25 mg/mL (55·52 mM; ultrasonic and warming and heat to 60°C)
InChIKey
GLYKHSDGYVKDPV-UHFFFAOYSA-N
Catalogue number
GC75419
Brand
GLPBIO
Computed properties PubChem CID 168355646 · XLogP 2.3 · TPSA 108 Ų · H-bond donors 2
XLogP
2.3
TPSA
108 Ų
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
3
Heavy atoms
29

SMILES CN1C=C(C2=C1N=CC(=C2)Br)C3=C(N=NC(=N3)N)C4=CNC5=C4C=C(C=C5)OC

Computed descriptors from PubChem (CID 168355646), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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