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Ceritinib-amide-C3-acid

CAT: 0013-GTR19277083-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277083-01Size:50 mg
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Description
Ceritinib-amide-C3-acid is a ligand-linker conjugate of a target protein. It consists of the protein ligand Ceritinib and a linker used for connecting an E3 ligase ligand. Ceritinib-amide-C3-acid is useful in the synthesis of [TD-004].
CAS Number
2162120-74-1
Smiles
O=C (O) CCCC (=O) N1CCC (C2=CC (OC (C) C) =C (C=C2C) NC3=NC=C (Cl) C (=N3) NC=4C=CC=CC4S (=O) (=O) C (C) C) CC1
Molecular Formula
C33H42ClN5O6S
Molecular Weight
672.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-[4-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoic acid
CAS Number2162120-74-1
PubChem CID142740850
IUPAC Name5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoic acid
Molecular FormulaC33H42ClN5O6S
Molecular Weight672.2
XLogP6.1
Topological Polar Surface Area159
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity1100
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)C(=O)CCCC(=O)O)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C33H42ClN5O6S/c1-20(2)45-28-18-24(23-13-15-39(16-14-23)30(40)11-8-12-31(41)42)22(5)17-27(28)37-33-35-19-25(34)32(38-33)36-26-9-6-7-10-29(26)46(43,44)21(3)4/h6-7,9-10,17-21,23H,8,11-16H2,1-5H3,(H,41,42)(H2,35,36,37,38)
InChIKey
HMBWKACNJMPDIG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[4-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoic acid
CAS: 2162120-74-1
CID: 142740850
Formula: C33H42ClN5O6S
MW: 672.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight672.2
XLogP36.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass671.2544329
Monoisotopic Mass671.2544329
Topological Polar Surface Area159 Ų
Heavy Atom Count46
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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