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KRAS inhibitor-21

CAT: 0931-T63928-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63928-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2411786-50-8
Target
Ras, Others, Kras
Related Pathways
MAPK, Others, GPCR/G Protein
Bioactivity
KRAS inhibitor-21 (22b) is a potent KRAS G12C inhibitor (IC50<0.01 μM) suitable for use in cancer research.
Smiles
C[C@@H]1N(C2=C3C(C[C@H]([C@H](C)C3)C=4C5=C(C=C(O)C4)C=CC=C5)=NC(OC[C@H]6N(C)CCC6)=N2)CCN(C(C=C)=O)C1
Molecular Formula
C33H41N5O3
Molecular Weight
555.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

KRAS inhibitor-21
CAS Number2411786-50-8
PubChem CID146389359
IUPAC Name1-[(3S)-4-[(6R,7R)-7-(3-hydroxynaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
Molecular FormulaC33H41N5O3
Molecular Weight555.7
XLogP5.6
Topological Polar Surface Area82
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity919
SMILES
C[C@@H]1CC2=C(C[C@H]1C3=CC(=CC4=CC=CC=C43)O)N=C(N=C2N5CCN(C[C@@H]5C)C(=O)C=C)OC[C@@H]6CCCN6C
InChI
InChI=1S/C33H41N5O3/c1-5-31(40)37-13-14-38(22(3)19-37)32-29-15-21(2)27(28-17-25(39)16-23-9-6-7-11-26(23)28)18-30(29)34-33(35-32)41-20-24-10-8-12-36(24)4/h5-7,9,11,16-17,21-22,24,27,39H,1,8,10,12-15,18-20H2,2-4H3/t21-,22+,24+,27-/m1/s1
InChIKey
QFHHSQNNGXFEMZ-SMAWTLEESA-N
Chemical Structure
2D Structure
2D structure of KRAS inhibitor-21
CAS: 2411786-50-8
CID: 146389359
Formula: C33H41N5O3
MW: 555.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.7
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass555.32094019
Monoisotopic Mass555.32094019
Topological Polar Surface Area82 Ų
Heavy Atom Count41
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-151288KRAS inhibitor-21
HY-145018KRAS G12C inhibitor 21
C8497-10KRAS inhibitor-9
HY-162983KRAS inhibitor-36
HY-164632KRAS inhibitor-32
HY-169312KRAS inhibitor-38
HY-135865KRAS inhibitor-7
HY-162974KRAS inhibitor-34
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