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Chemical structure of SMO-IN-2

GC73310

SMO-IN-2

Also known as 4-fluoro-N-methyl-N-[1-[2-[(2-methylpyrazol-3-yl)amino]benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide

SMO-IN-2 (compound 1) is a potent smoothened (SMO) inhibitor with an IC50 value of 123·4 nM for hedgehog (Hh) signaling pathway

ChemicalCAS1822355-27-0MW503.49FormulaC25H25F4N5O2
CAS number
1822355-27-0
Molecular weight
503.49
Formula
C25H25F4N5O2
Solubility
DMSO ： 10 mg/mL (19·86 mM; ultrasonic and warming and heat to 60°C)
InChIKey
DGYPDRAGFZNVOC-UHFFFAOYSA-N
Catalogue number
GC73310
Brand
GLPBIO
Computed properties PubChem CID 147359459 · XLogP 4.8 · TPSA 70.5 Ų · H-bond donors 1
XLogP
4.8
TPSA
70.5 Ų
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
5
Heavy atoms
36

SMILES CN1C(=CC=N1)NC2=CC=CC=C2C(=O)N3CCC(CC3)N(C)C(=O)C4=C(C=C(C=C4)F)C(F)(F)F

Computed descriptors from PubChem (CID 147359459), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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