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Iruplinalkib

CAT: 0127-BUP05964-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05964-06Size:100 mg
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CAS Number
1854943-32-0
Synonyms
WX-0593
Purity
=95%
Smiles
O=P(C=1C=CC=CC1NC2=NC(=NC=C2Cl)NC3=CC=C(C=C3OC)N4CCC5(CC4)CCN(C)CC5)(C)C

Chemical Information

Iruplinalkib

Iruplinalkib is an orally available, small molecule inhibitor of the receptor tyrosine kinase (RTK) anaplastic lymphoma kinase (ALK), with potential antineoplastic activity. Upon oral administration, iruplinalkib binds to and inhibits ALK tyrosine kinase, ALK fusion proteins, ALK point mutation variants ALK L1196M, ALK C1156Y, and EGFR L858R/T790M. Inhibition of ALK leads to the disruption of ALK-mediated signaling and the inhibition of cell growth in ALK-expressing tumor cells. ALK belongs to the insulin receptor superfamily and plays an important role in nervous system development. ALK is not expressed in healthy adult human tissue but ALK dysregulation and gene rearrangements are associated with a series of tumors. Additionally, ALK mutations are associated with acquired resistance to small molecule tyrosine kinase inhibitors.

CAS Number1854943-32-0
PubChem CID118639856
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
Molecular FormulaC29H38ClN6O2P
Molecular Weight569.1
XLogP5.4
Topological Polar Surface Area82.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity829
SMILES
CN1CCC2(CC1)CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
InChI
InChI=1S/C29H38ClN6O2P/c1-35-15-11-29(12-16-35)13-17-36(18-14-29)21-9-10-23(25(19-21)38-2)33-28-31-20-22(30)27(34-28)32-24-7-5-6-8-26(24)39(3,4)37/h5-10,19-20H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKey
ZPCCNHQDFZCULN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Iruplinalkib
CAS: 1854943-32-0
CID: 118639856
Formula: C29H38ClN6O2P
MW: 569.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.1
XLogP35.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass568.2482392
Monoisotopic Mass568.2482392
Topological Polar Surface Area82.6 Ų
Heavy Atom Count39
Formal Charge0
Complexity829
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

Alternative Products

CatalogName
GTR19184577-01Iruplinalkib
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A24206-100Iruplinalkib (WX-0593) 100mg
A24206-5Iruplinalkib (WX-0593) 5mg
A24206-50Iruplinalkib (WX-0593) 50mg

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