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KRAS inhibitor-31

CAT: 0804-HY-159652-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-159652-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KRAS inhibitor-31 (compound 33) is a KRAS inhibitor, with KD (SPR) values of 0.019 nM, 0.019 nM and 0.096 nM for KRas G12D, KRas G12C and KRas G12V, respectively[1].
CAS Number
2920695-77-6
UNSPSC
12352005
Target
Ras
Type
Reference compound
Related Pathways
GPCR/G Protein; MAPK/ERK Pathway
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/kras-inhibitor-31.html
Purity
99.36
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
FC1=C(C2=CC(O)=CC3=C2C(C#C)=C(F)C=C3)N=C4OC[C@@](COCCC5)([H])N5C6=C4C1=NC(OC[C@@]78N(CCC8)C[C@@H](C7)F)=N6
Molecular Formula
C33H30F3N5O4
Molecular Weight
617.62
References & Citations
[1]Jacob Cole DEFOREST, et al. Pyrido[4,3-d]pyrimidine compounds. Patent WO2024009191.
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 inhibitor-31
CAS Number2920695-77-6
PubChem CID172420098
IUPAC Name5-ethynyl-6-fluoro-4-[(8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,10-dioxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
Molecular FormulaC33H30F3N5O4
Molecular Weight617.6
XLogP4.4
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count45
Formal Charge0
Complexity1130
SMILES
C#CC1=C(C=CC2=CC(=CC(=C21)C3=C(C4=C5C(=NC(=N4)OC[C@@]67CCCN6C[C@@H](C7)F)N8CCCOC[C@H]8COC5=N3)F)O)F
InChI
InChI=1S/C33H30F3N5O4/c1-2-22-24(35)6-5-18-11-21(42)12-23(25(18)22)28-27(36)29-26-30(41-9-4-10-43-15-20(41)16-44-31(26)37-28)39-32(38-29)45-17-33-7-3-8-40(33)14-19(34)13-33/h1,5-6,11-12,19-20,42H,3-4,7-10,13-17H2/t19-,20+,33+/m1/s1
InChIKey
LWYZDHJRUISMAW-FSSPWDJASA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-31
CAS: 2920695-77-6
CID: 172420098
Formula: C33H30F3N5O4
MW: 617.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.6
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass617.22498894
Monoisotopic Mass617.22498894
Topological Polar Surface Area93.1 Ų
Heavy Atom Count45
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T200064-01KRAS inhibitor-31
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T200688-01KRAS inhibitor-32
T200670-01KRAS inhibitor-34
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T62784-01KRAS inhibitor-18
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