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Ceritinib dihydrochloride

CAT: 0931-T1791L-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T1791L-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1380575-43-8
Target
ALK, IGF-1R
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis
Purity
0.9999
Bioactivity
Ceritinib dihydrochloride (LDK378 dihydrochloride) is a selective, orally bioavailable, ATP-competitive inhibitor of ALK tyrosine kinase (IC50 of 200 pM) and also inhibits IGF-1R, InsR, and STK22D [IC50 values of 8, 7, and 23 nM, respectively], demonstrating significant antitumor potency.
Smiles
Cl.Cl.CC(C)Oc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
Molecular Formula
C28H38Cl3N5O3S
Molecular Weight
631.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ceritinib dihydrochloride
CAS Number1380575-43-8
PubChem CID67973512
IUPAC Name5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;dihydrochloride
Molecular FormulaC28H38Cl3N5O3S
Molecular Weight631.1
Topological Polar Surface Area114
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity835
SMILES
CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl.Cl.Cl
InChI
InChI=1S/C28H36ClN5O3S.2ClH/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4;;/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34);2*1H
InChIKey
WNCJOPLFICTLPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ceritinib dihydrochloride
CAS: 1380575-43-8
CID: 67973512
Formula: C28H38Cl3N5O3S
MW: 631.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass629.176094
Monoisotopic Mass629.176094
Topological Polar Surface Area114 Ų
Heavy Atom Count40
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

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GTR19178095-01Ceritinib dihydrochloride
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