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PROTAC CDK2/9 Degrader-1

CAT: 0804-HY-130709-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130709-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTAC CDK2/9 Degrader-1 (Compound F3) is a potent dual degrader for CDK2 (DC50=62 nM) and CDK9 (DC50=33 nM) . PROTAC CDK2/9 Degrader-1 suppresses prostate cancer PC-3 cell proliferation (IC50=0.12 µM) by effectively blocking the cell cycle in S and G2/M phases. PROTAC CDK2/9 Degrader-1 is a PROTAC by tethering CDK inhibitor with Cereblon ligand[1].
CAS Number
2408641-24-5
UNSPSC
12352005
Target
CDK; PROTACs
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; PROTAC
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/protac-cdk2-9-degrader-1.html
Purity
99.85
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C(C1=NNC=C1NC2=C3C(NC=C3)=NC=N2)NC4=CC=C(CN5CCN(C(CCC(NCCNC6=CC=CC(C(N7C(CC8)C(NC8=O)=O)=O)=C6C7=O)=O)=O)CC5)C=C4
Molecular Formula
C40H41N13O7
Molecular Weight
815.84
References & Citations
[1]Zhou F, et al. Development of selective mono or dual PROTAC degrader probe of CDK isoforms. Eur J Med Chem. 2019 Dec 6;187:111952.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK2; CDK9; Cereblon

Chemical Information

PROTAC CDK2/9 Degrader-1
CAS Number2408641-24-5
PubChem CID145925673
IUPAC NameN-[4-[[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-4-oxobutanoyl]piperazin-1-yl]methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
Molecular FormulaC40H41N13O7
Molecular Weight815.8
XLogP1.3
Topological Polar Surface Area260
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Heavy Atom Count60
Formal Charge0
Complexity1620
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCNC(=O)CCC(=O)N4CCN(CC4)CC5=CC=C(C=C5)NC(=O)C6=C(C=NN6)NC7=NC=NC8=C7C=CN8
InChI
InChI=1S/C40H41N13O7/c54-30(42-15-14-41-27-3-1-2-25-33(27)40(60)53(39(25)59)29-8-9-31(55)49-37(29)57)10-11-32(56)52-18-16-51(17-19-52)21-23-4-6-24(7-5-23)47-38(58)34-28(20-46-50-34)48-36-26-12-13-43-35(26)44-22-45-36/h1-7,12-13,20,22,29,41H,8-11,14-19,21H2,(H,42,54)(H,46,50)(H,47,58)(H,49,55,57)(H2,43,44,45,48)
InChIKey
BRYMZSSAIDEFEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC CDK2/9 Degrader-1
CAS: 2408641-24-5
CID: 145925673
Formula: C40H41N13O7
MW: 815.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight815.8
XLogP31.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count14
Exact Mass815.32519070
Monoisotopic Mass815.32519070
Topological Polar Surface Area260 Ų
Heavy Atom Count60
Formal Charge0
Complexity1620
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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