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AD80

CAT: 0804-HY-101963-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-101963-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AD80, a multikinase inhibitor, inhibits RET, RAF, SRCand S6K, with greatly reduced mTOR activity.
CAS Number
1384071-99-1
UNSPSC
12352005
Hazard Statement
H302, H312, H332
Target
Raf; RET; Ribosomal S6 Kinase (RSK) ; Src
Type
Reference compound
Related Pathways
MAPK/ERK Pathway; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/AD80.html
Purity
99.88
Solubility
DMSO : 8.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(NC1=CC(C(F)(F)F)=CC=C1F)NC2=CC=C(C3=NN(C(C)C)C4=NC=NC(N)=C43)C=C2
Molecular Formula
C22H19F4N7O
Molecular Weight
473.43
Precautions
H302, H312, H332
References & Citations
[1]Dar AC, et al. Chemical genetic discovery of targets and anti-targets for cancer polypharmacology.Nature. 2012 Jun 6;486 (7401) :80-4.|[2]Liu H, et al. Pharmacologic Targeting of S6K1 in PTEN-Deficient Neoplasia.Cell Rep. 2017 Feb 28;18 (9) :2088-2095.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
P70S6K; Raf

Chemical Information

1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea

AD80 is an organic molecular entity.

CAS Number1384071-99-1
PubChem CID71578106
IUPAC Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Molecular FormulaC22H19F4N7O
Molecular Weight473.4
XLogP3.7
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity703
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
InChI
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)
InChIKey
CYORWDWRQMVGHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CAS: 1384071-99-1
CID: 71578106
Formula: C22H19F4N7O
MW: 473.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.4
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass473.15872090
Monoisotopic Mass473.15872090
Topological Polar Surface Area111 Ų
Heavy Atom Count34
Formal Charge0
Complexity703
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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