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PROTAC ALK degrader-1

CAT: 0013-GTR19262685-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19262685-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PROTACALK degrader-1 (compound B1) is a PROTACs-based ALK degrader with a DC50 of 26 nM in H3122 EML4-ALK. It is utilized in creating PROTACALK degrader-2, which boasts excellent bioavailability.
CAS Number
3049802-45-8
Field of Research
Cardiovascular Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
O=C1NC (=O) C (N2C (=O) C=3C=CC=C (NCCNC (=O) CNC (=O) CN4CCC (C5=CC (OC (C) C) =C (C=C5C) NC6=NC=C (Cl) C (=N6) NC=7C=CC=CC7S (=O) (=O) C (C) C) CC4) C3C2=O) CC1
Molecular Formula
C47H55ClN10O9S
Molecular Weight
971.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

PROTAC ALK degrader-1
CAS Number3049802-45-8
PubChem CID172418980
IUPAC Name2-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
Molecular FormulaC47H55ClN10O9S
Molecular Weight971.5
XLogP6
Topological Polar Surface Area259
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Heavy Atom Count68
Formal Charge0
Complexity1920
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)CC(=O)NCC(=O)NCCNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C47H55ClN10O9S/c1-26(2)67-37-22-31(28(5)21-35(37)54-47-52-23-32(48)43(56-47)53-33-10-6-7-12-38(33)68(65,66)27(3)4)29-15-19-57(20-16-29)25-41(61)51-24-40(60)50-18-17-49-34-11-8-9-30-42(34)46(64)58(45(30)63)36-13-14-39(59)55-44(36)62/h6-12,21-23,26-27,29,36,49H,13-20,24-25H2,1-5H3,(H,50,60)(H,51,61)(H,55,59,62)(H2,52,53,54,56)
InChIKey
AQSXITZTNPSWAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC ALK degrader-1
CAS: 3049802-45-8
CID: 172418980
Formula: C47H55ClN10O9S
MW: 971.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight971.5
XLogP36
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count18
Exact Mass970.3562722
Monoisotopic Mass970.3562722
Topological Polar Surface Area259 Ų
Heavy Atom Count68
Formal Charge0
Complexity1920
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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