AD80 - ≥99% , CAS No.1384071-99-1

CAS: 1384071-99-1 Cat. No.: A275119 Molecular Weight: 473.44

GRADE & PURITY ≥99%

Synonyms

N-[4-[4-Amino-1-(1-methylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

AD80, a multi kinase inhibitor, has strong activity on human RET (c-RET), BRAF, S6K and SRC, but weak activity on mTOR than ad57 or ad58. Its IC50 value for RET (c-RET) is 4 nm.

Specifications

Synonyms

N-[4-[4-Amino-1-(1-methylethyl)-1H-pyrazolo[3, 4-d]pyrimidin-3-yl]phenyl]-N'-[2-fluoro-5-(trifluoromethyl)phenyl]urea

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

AD80 and AD81 inhibits RET, RAF, SRC and S6K, with greatly reduced mTOR activity relative to AD57 and AD58.AD80 is optimal for Ras–Erk pathway inhibition. AD80 is a polypharmacological agent with an optimal balance of activity against Ret, Raf, Src, Tor a

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504772170
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772170
• Canonical Smiles: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)N
• IUPAC Name: 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• InChIKey: CYORWDWRQMVGHN-UHFFFAOYSA-N
• INCHI: 1S/C22H19F4N7O/c1-11(2)33-20-17(19(27)28-10-29-20)18(32-33)12-3-6-14(7-4-12)30-21(34)31-16-9-13(22(24,25)26)5-8-15(16)23/h3-11H,1-2H3,(H2,27,28,29)(H2,30,31,34)
• Isomeric SMILES: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)NC(=O)NC4=C(C=CC(=C4)C(F)(F)F)F)N
• Molecular Weight: 473.44
• Reaxy-Rn: 27131146
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27131146&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Pyrazolo[3,4-d]pyrimidines Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Heteroaromatic compounds Ureas Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpyrazole - Trifluoromethylbenzene - N-phenylurea - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Urea - Azacycle - Alkyl fluoride - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Alkyl halide - Primary amine - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 25 mM and in ethanol to 25 mM
• Molecular Weight: 473.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 473.159 Da
• Monoisotopic Mass: 473.159 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 703.000
• 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