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SMO-IN-2

CAT: 0804-HY-150564-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-150564-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SMO-IN-2 is a potent smoothened (SMO) inhibitor with an IC50 value of 123.4 nM for hedgehog (Hh) signaling pathway. SMO-IN-2 has antiproliferative activity against human medulloblastoma cell line Daoy. Anticancer activity[1].
CAS Number
1822355-27-0
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Hedgehog; Smo
Type
Reference compound
Related Pathways
Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/smo-in-2.html
Purity
98.12
Solubility
DMSO : 10 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(N(C)C1CCN(C(C2=CC=CC=C2NC3=CC=NN3C)=O)CC1)C4=CC=C(F)C=C4C(F)(F)F
Molecular Formula
C25H25F4N5O2
Molecular Weight
503.49
Precautions
H302, H315, H319, H335
References & Citations
[1]Ji D, et al. Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors. Bioorg Med Chem. 2020 Mar 15;28 (6) :115354.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Smo-IN-2
CAS Number1822355-27-0
PubChem CID147359459
IUPAC Name4-fluoro-N-methyl-N-[1-[2-[(2-methylpyrazol-3-yl)amino]benzoyl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
Molecular FormulaC25H25F4N5O2
Molecular Weight503.5
XLogP4.8
Topological Polar Surface Area70.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity776
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
InChI
InChI=1S/C25H25F4N5O2/c1-32(23(35)18-8-7-16(26)15-20(18)25(27,28)29)17-10-13-34(14-11-17)24(36)19-5-3-4-6-21(19)31-22-9-12-30-33(22)2/h3-9,12,15,17,31H,10-11,13-14H2,1-2H3
InChIKey
DGYPDRAGFZNVOC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Smo-IN-2
CAS: 1822355-27-0
CID: 147359459
Formula: C25H25F4N5O2
MW: 503.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass503.19443771
Monoisotopic Mass503.19443771
Topological Polar Surface Area70.5 Ų
Heavy Atom Count36
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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