≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
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 IC 50 of 6 nM
Form:Solid
IC50& Target:IC50: Smo
| Canonical Smiles | C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC4=C(C=C3)NN=C4)OC(F)(F)F |
|---|---|
| IUPAC Name | N-[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]-1H-indazol-5-amine |
| InChIKey | QTYGEBIJNWMVCW-UHFFFAOYSA-N |
| 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) |
| Isomeric SMILES | C1=CC(=CC=C1C2=NC(=NC=C2)NC3=CC4=C(C=C3)NN=C4)OC(F)(F)F |
| PubChem CID | 76848956 |
| Molecular Weight | 371.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrimidines |
| Alternative Parents | Indazoles Phenoxy compounds Phenol ethers Aminopyrimidines and derivatives Pyrazoles Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Amines Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 4-phenylpyrimidine - Benzopyrazole - Indazole - Phenoxy compound - Phenol ether - Aminopyrimidine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Trihalomethane - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Halomethane - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Alkyl halide - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubility | DMSO : 125 mg/mL (336.64 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 371.300 g/mol |
| XLogP3 | 4.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 4 |
| Exact Mass | 371.099 Da |
| Monoisotopic Mass | 371.099 Da |
| Topological Polar Surface Area | 75.700 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 486.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
