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Chemical structure of CCT251236

GC19094

CCT251236

Also known as N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]-2-(2-pyrrolidin-1-ylethoxy)quinoline-6-carboxamide

CCT251236 is an orally available pirin ligand from a heat shock transcription factor 1 (hsf1) phenotypic screen with an IC50 of 19 nM for inhibition of HSF1-mediated HSP72 induction

ChemicalCAS1693731-40-6MW552.62FormulaC32H32N4O5
CAS number
1693731-40-6
Molecular weight
552.62
Formula
C32H32N4O5
Solubility
3mg/mL in DMSO, or in DMF
InChIKey
KLHOCHQJHXNKAS-UHFFFAOYSA-N
Catalogue number
GC19094
Brand
GLPBIO
Computed properties PubChem CID 117996749 · XLogP 4.8 · TPSA 102 Ų · H-bond donors 2
XLogP
4.8
TPSA
102 Ų
H-bond donors
2
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
41

SMILES CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCCO3)NC(=O)C4=CC5=C(C=C4)N=C(C=C5)OCCN6CCCC6

Computed descriptors from PubChem (CID 117996749), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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