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AZD0022

CAT: 0931-T204084-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204084-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2958627-18-2
Target
Ras
Related Pathways
MAPK
Purity
0.9873
Bioactivity
AZD0022 is a selective, reversible, and orally active KRAS G12D inhibitor exhibiting high affinity for both active (KRAS G12D-GTP) and inactive (KRAS G12D-GDP) proteins, whilst demonstrating selectivity for wild-type KRAS. AZD0022 exhibits tumour marker inhibition in PDAC and NSCLC models, making it suitable for investigating tumours such as advanced solid tumours, pancreatic cancer, and colorectal cancer.
Smiles
FC=1C=CC2=CC(N)=CC(C=3C(F)=CC=4C(=NC(=NC4N5CC6C=CC(N6)C5)OCC78N(CCC7)CC(F)C8)C3F)=C2C1C#C
Molecular Formula
C34H30F4N6O
Molecular Weight
614.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-((2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-amine
CAS Number2958627-18-2
PubChem CID176455489
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
Molecular FormulaC34H30F4N6O
Molecular Weight614.6
XLogP5.6
Topological Polar Surface Area79.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1170
SMILES
C#CC1=C(C=CC2=CC(=CC(=C21)C3=C(C=C4C(=C3F)N=C(N=C4N5CC6C=CC(C5)N6)OCC78CCCN7CC(C8)F)F)N)F
InChI
InChI=1S/C34H30F4N6O/c1-2-23-26(36)7-4-18-10-20(39)11-24(28(18)23)29-27(37)12-25-31(30(29)38)41-33(42-32(25)43-15-21-5-6-22(16-43)40-21)45-17-34-8-3-9-44(34)14-19(35)13-34/h1,4-7,10-12,19,21-22,40H,3,8-9,13-17,39H2
InChIKey
HLFQZDAHMCQMND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoro-2-((2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)quinazolin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-amine
CAS: 2958627-18-2
CID: 176455489
Formula: C34H30F4N6O
MW: 614.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight614.6
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass614.24172225
Monoisotopic Mass614.24172225
Topological Polar Surface Area79.5 Ų
Heavy Atom Count45
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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