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KRAS G12D-IN-29

CAT: 0804-HY-176523-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-176523-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KRAS G12D inhibitor 29 (Compound Formula (I) ) is an orally active and selective KRASG12D mutant inhibitor. KRAS G12D inhibitor 29 blocks downstream signaling pathways mediated by KRASG12D, suppressing tumor cell proliferation. KRAS G12D inhibitor 29 is promising for research of KRASG12D mutation-related cancers (such as pancreatic cancer, lung cancer, colorectal cancer) [1].
CAS Number
3018057-89-8
UNSPSC
12352005
Target
Ras
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Purity
97.02
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
FC(F)(F)C1=C(C2=NC3=C4C(N(C[C@@H]5N[C@H]6CC5)[C@@H]6[C@H](C)O3)=NC(OC[C@]78N(C[C@H](F)C8)CCC7)=NC4=C2F)C=C(N)C(F)=C1C
Molecular Formula
C31H33F6N7O2
Molecular Weight
649.63
References & Citations
[1]Paroma CHAKRAVARTY, et al. Polymorphs of and synthetic process for an aza-tetracyclic oxazepine inhibitor of kras-g12d. WO2025111586A1. 2025-05-30.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
K-Ras

Chemical Information

Kras G12D-IN-29
CAS Number3018057-89-8
PubChem CID170594428
IUPAC Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline
Molecular FormulaC31H33F6N7O2
Molecular Weight649.6
XLogP4.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Heavy Atom Count46
Formal Charge0
Complexity1140
SMILES
C[C@H]1[C@@H]2[C@@H]3CC[C@@H](N3)CN2C4=NC(=NC5=C4C(=NC(=C5F)C6=CC(=C(C(=C6C(F)(F)F)C)F)N)O1)OC[C@@]78CCCN7C[C@@H](C8)F
InChI
InChI=1S/C31H33F6N7O2/c1-13-21(31(35,36)37)17(8-18(38)22(13)33)24-23(34)25-20-27(42-29(41-25)45-12-30-6-3-7-43(30)10-15(32)9-30)44-11-16-4-5-19(39-16)26(44)14(2)46-28(20)40-24/h8,14-16,19,26,39H,3-7,9-12,38H2,1-2H3/t14-,15+,16+,19-,26+,30-/m0/s1
InChIKey
HLUXAQFQTFKPSI-WMHAXWKYSA-N
Chemical Structure
2D Structure
2D structure of Kras G12D-IN-29
CAS: 3018057-89-8
CID: 170594428
Formula: C31H33F6N7O2
MW: 649.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.6
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Exact Mass649.25999229
Monoisotopic Mass649.25999229
Topological Polar Surface Area102 Ų
Heavy Atom Count46
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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