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Oritinib

CAT: 0931-T60076-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T60076-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2035089-28-0
Target
EGFR
Related Pathways
JAK/STAT signaling, Angiogenesis, Tyrosine Kinase/Adaptors
Purity
0.9962
Bioactivity
Oritinib (SH-1028) is an inhibitor of EGFR with IC50s of 18, 0.7, 4, 0.1, 1.4 and 0.89 nM for EGFR (wt), EGFR (L858R), EGFR (L861Q), EGFR (L858R/T790M), EGFR (d746-750), EGFR (d746-750/T790M), respectively. Oritinib can be used in studies about the treatment of non-small cell lung cancer.
Smiles
COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1c2CCCCn2c2ccccc12
Molecular Formula
C31H37N7O2
Molecular Weight
539.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oritinib
CAS Number2035089-28-0
PubChem CID122666966
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC31H37N7O2
Molecular Weight539.7
XLogP4.4
Topological Polar Surface Area87.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity843
SMILES
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=C4CCCCN4C5=CC=CC=C53)OC
InChI
InChI=1S/C31H37N7O2/c1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38/h6-8,11-12,14-15,19-20H,1,9-10,13,16-18H2,2-5H3,(H,33,39)(H,32,34,35)
InChIKey
PLUKVDOZEJBBIS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Oritinib
CAS: 2035089-28-0
CID: 122666966
Formula: C31H37N7O2
MW: 539.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.7
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass539.30087345
Monoisotopic Mass539.30087345
Topological Polar Surface Area87.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity843
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
BA6351-5Oritinib
HY-139920AOritinib (mesylate)
GTR19189344Oritinib mesylate

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