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Ilorasertib hydrochloride

CAT: 0931-T11638Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T11638Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1847485-91-9
Target
PDGFR, VEGFR, Aurora Kinase
Related Pathways
Cell Cycle/Checkpoint, Tyrosine Kinase/Adaptors, Angiogenesis, Chromatin/Epigenetic
Purity
0.9845
Bioactivity
Ilorasertib hydrochloride (ABT-348 hydrochloride) is an ATP-competitive multitargeted kinase inhibitor, which inhibits Aurora C, Aurora B, and Aurora A (IC50s: 1 nM, 7 nM, 120 nM) . It also suppresses RET tyrosine kinase, PDGFRβ, and Flt1 (IC50s: 7 nM, 3 nM, and 32 nM) .
Smiles
Cl.Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
Molecular Formula
C25H22ClFN6O2S
Molecular Weight
525
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ilorasertib hydrochloride
CAS Number1847485-91-9
PubChem CID54759636
IUPAC Name1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;hydrochloride
Molecular FormulaC25H22ClFN6O2S
Molecular Weight525.0
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity713
SMILES
C1=CC(=CC(=C1)F)NC(=O)NC2=CC=C(C=C2)C3=CSC4=C3C(=NC=C4C5=CN(N=C5)CCO)N.Cl
InChI
InChI=1S/C25H21FN6O2S.ClH/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33;/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34);1H
InChIKey
SUKMSIXFLFTNHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ilorasertib hydrochloride
CAS: 1847485-91-9
CID: 54759636
Formula: C25H22ClFN6O2S
MW: 525.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass524.1197510
Monoisotopic Mass524.1197510
Topological Polar Surface Area146 Ų
Heavy Atom Count36
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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