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ALLO-2

CAT: 0804-HY-117407-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-117407-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ALLO-2 is a potent drug-resistant Smoothened (Smo) mutant antagonist that inhibits Smo agonist Hh-Ag1.5-induced luciferase expression in TM3-Gli-Luc cells with IC50 of 6 nM[1].
CAS Number
1357350-60-7
Product Name Alternative
trans-4-Aminocrotonic acid
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Smo
Type
Reference compound
Related Pathways
Stem Cell/Wnt
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/allo-2.html
Purity
99.72
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
FC(F)(OC1=CC=C(C=C1)C2=NC(NC3=CC4=C(C=C3)NN=C4)=NC=C2)F
Molecular Formula
C18H12F3N5O
Molecular Weight
371.32
Precautions
H302, H315, H319, H335
References & Citations
[1]Tao H, et al. Small molecule antagonists in distinct binding modes inhibit drug-resistant mutant of smoothened. Chem Biol. 2011 Apr 22;18 (4) :432-7.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1H-Indazol-5-yl)-[4-(4-trifluoromethoxyphenyl)pyrimidin-2-yl]amine
CAS Number1357350-60-7
PubChem CID76848956
IUPAC NameN-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine
Molecular FormulaC18H12F3N5O
Molecular Weight371.3
XLogP4.6
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity486
SMILES
C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC4=C(C=C3)NN=C4)OC(F)(F)F
InChI
InChI=1S/C18H12F3N5O/c19-18(20,21)27-14-4-1-11(2-5-14)15-7-8-22-17(25-15)24-13-3-6-16-12(9-13)10-23-26-16/h1-10H,(H,23,26)(H,22,24,25)
InChIKey
QTYGEBIJNWMVCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (1H-Indazol-5-yl)-[4-(4-trifluoromethoxyphenyl)pyrimidin-2-yl]amine
CAS: 1357350-60-7
CID: 76848956
Formula: C18H12F3N5O
MW: 371.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.3
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass371.09939451
Monoisotopic Mass371.09939451
Topological Polar Surface Area75.7 Ų
Heavy Atom Count27
Formal Charge0
Complexity486
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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