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Chemical structure of Azaindole 1

GC35442

Azaindole 1

Also known as 6-chloro-4-N-[3,5-difluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]pyrimidine-2,4-diamine

Azaindole 1 (Azaindole 1; TC-S 7001) is an orally active and ATP-competitive ROCK inhibitor with IC50s of 0·6 and 1·1nM for human ROCK-1 and ROCK-2, respectively

ChemicalCAS867017-68-3MW402.79FormulaC18H13ClF2N6O
CAS number
867017-68-3
Molecular weight
402.79
Formula
C18H13ClF2N6O
Solubility
DMSO： 33·33 mg/mL (82·75 mM); Water： ＜ 0·1 mg/mL (insoluble)
InChIKey
NRSGWEVTVGZDFC-UHFFFAOYSA-N
Catalogue number
GC35442
Brand
GLPBIO
Computed properties PubChem CID 11524200 · XLogP 4.2 · TPSA 102 Ų · H-bond donors 3
XLogP
4.2
TPSA
102 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
4
Heavy atoms
28

SMILES CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3F)NC4=CC(=NC(=N4)N)Cl)F

Computed descriptors from PubChem (CID 11524200), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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