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IR-Crizotinib

CAT: 0931-T82049-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82049-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2387927-74-2
Target
NF-κB
Related Pathways
NF-κB
Bioactivity
IR-Crizotinib is a conjugate of the near-infrared dye IR-786 and Crizotinib, an NF-κB-inducing kinase (NIK) inhibitor, with an IC50 of 3.381 μM for intracranial glioblastoma (GBM) localization in mice. It has the ability to cross the blood-brain barrier and fluorescently mark GBM, and demonstrates efficacy in inhibiting glioma proliferation and invasion both in vitro and in vivo, making it significant in cancer research [1].
Smiles
C(\C=C\1/C(C)(C)C=2C(N1C)=CC=CC2)=C\3C(=C(/C=C/C=4C(C)(C)C=5C([N+]4C)=CC=CC5)CCC3)N6CCC(CC6)N7C=C(C=N7)C=8C=C(O[C@H](C)C9=C(Cl)C(F)=CC=C9Cl)C(N)=NC8.[I-]
Molecular Formula
C53H57Cl2FIN7O
Molecular Weight
1024.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-[1-[1-[(2E,6Z)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide
CAS Number2387927-74-2
PubChem CID171361163
IUPAC Name5-[1-[1-[(2E,6Z)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide
Molecular FormulaC53H57Cl2FIN7O
Molecular Weight1024.9
Topological Polar Surface Area75.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count65
Formal Charge0
Complexity1760
SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CC[N+](=C\5/C(=C/C=C/6\C(C7=CC=CC=C7N6C)(C)C)/CCC/C5=C/C=C/8\C(C9=CC=CC=C9N8C)(C)C)CC4)N.[I-]
InChI
InChI=1S/C53H57Cl2FN7O.HI/c1-33(48-41(54)21-22-42(56)49(48)55)64-45-29-36(30-58-51(45)57)37-31-59-63(32-37)38-25-27-62(28-26-38)50-34(19-23-46-52(2,3)39-15-8-10-17-43(39)60(46)6)13-12-14-35(50)20-24-47-53(4,5)40-16-9-11-18-44(40)61(47)7;/h8-11,15-24,29-33,38H,12-14,25-28H2,1-7H3,(H2,57,58);1H/q+1;/p-1/t33-;/m1./s1
InChIKey
JRMMUDKBQYQNEZ-MGDILKBHSA-M
Chemical Structure
2D Structure
2D structure of 5-[1-[1-[(2E,6Z)-2,6-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperidin-1-ium-4-yl]pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-2-amine iodide
CAS: 2387927-74-2
CID: 171361163
Formula: C53H57Cl2FIN7O
MW: 1024.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1024.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass1023.30304
Monoisotopic Mass1023.30304
Topological Polar Surface Area75.5 Ų
Heavy Atom Count65
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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