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SP27

CAT: 0013-GTR19230975-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230975-01Size:50 mg
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Description
SP27 is a selective PROTAC degrader of PLK4 with a DC50 of 19.5 nM. It serves as a chemical probe for studying PLK4 function in breast cancer research, applicable in both cellular and in vivo experimental models.
CAS Number
3034805-75-6
Field of Research
Cell Biology, Pharmacology & Drug Discovery
Smiles
O=C1NC (=O) C (N2C (=O) C3=CC=C (C=C3C2=O) N4CCC (C (=O) N5CCC (N6N=CC=7C (=NC (=NC76) NCC8=CC=C (F) C=C8F) NC9=NNC (=C9) C) CC5) CC4) CC1
Molecular Formula
C40H40F2N12O5
Molecular Weight
806.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CAS Number3034805-75-6
PubChem CID170903490
IUPAC Name5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular FormulaC40H40F2N12O5
Molecular Weight806.8
XLogP3.5
Topological Polar Surface Area203
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count59
Formal Charge0
Complexity1600
SMILES
CC1=CC(=NN1)NC2=C3C=NN(C3=NC(=N2)NCC4=C(C=C(C=C4)F)F)C5CCN(CC5)C(=O)C6CCN(CC6)C7=CC8=C(C=C7)C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C40H40F2N12O5/c1-21-16-32(50-49-21)45-34-29-20-44-54(35(29)48-40(47-34)43-19-23-2-3-24(41)17-30(23)42)25-10-14-52(15-11-25)37(57)22-8-12-51(13-9-22)26-4-5-27-28(18-26)39(59)53(38(27)58)31-6-7-33(55)46-36(31)56/h2-5,16-18,20,22,25,31H,6-15,19H2,1H3,(H,46,55,56)(H3,43,45,47,48,49,50)
InChIKey
NTSTTXFDEIQUET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CAS: 3034805-75-6
CID: 170903490
Formula: C40H40F2N12O5
MW: 806.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight806.8
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass806.32126875
Monoisotopic Mass806.32126875
Topological Polar Surface Area203 Ų
Heavy Atom Count59
Formal Charge0
Complexity1600
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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