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CDK4/6-IN-11

CAT: 0931-T74370-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74370-01Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2139329-47-6
Target
PROTACs, Others, CDK
Related Pathways
Others, PROTAC, Cell Cycle/Checkpoint
Bioactivity
CDK4/6-IN-11 is a potent PROTAC CDK4/6 degrader.
Smiles
CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCN(CCCCNC(=O)CNc4cccc5C(=O)N(C6CCC(=O)NC6=O)C(=O)c45)CC3)nc2n(C2CCCC2)c1=O
Molecular Formula
C43H49N11O7
Molecular Weight
831.92
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cdk4/6-IN-11
CAS Number2139329-47-6
PubChem CID132020044
IUPAC NameN-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetamide
Molecular FormulaC43H49N11O7
Molecular Weight831.9
XLogP2.8
Topological Polar Surface Area219
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count61
Formal Charge0
Complexity1750
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)CCCCNC(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)C8CCCC8)C(=O)C
InChI
InChI=1S/C43H49N11O7/c1-25-30-23-47-43(50-38(30)53(27-8-3-4-9-27)41(60)36(25)26(2)55)48-33-14-12-28(22-46-33)52-20-18-51(19-21-52)17-6-5-16-44-35(57)24-45-31-11-7-10-29-37(31)42(61)54(40(29)59)32-13-15-34(56)49-39(32)58/h7,10-12,14,22-23,27,32,45H,3-6,8-9,13,15-21,24H2,1-2H3,(H,44,57)(H,49,56,58)(H,46,47,48,50)
InChIKey
AWPNCYPNCSCZFL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cdk4/6-IN-11
CAS: 2139329-47-6
CID: 132020044
Formula: C43H49N11O7
MW: 831.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight831.9
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass831.38164294
Monoisotopic Mass831.38164294
Topological Polar Surface Area219 Ų
Heavy Atom Count61
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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