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O-Desmethyl Midostaurin

CAT: 0804-HY-129491-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-129491-01Size:1 mg
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Description
O-Desmethyl Midostaurin (CGP62221; O-Desmethyl PKC412) is the active metabolite of Midostaurin via cytochrome P450 liver enzyme metabolism. O-Desmethyl Midostaurin can be used as an indicator for Midostaurin metabolism in vivo[1]. Midostaurin is a multi-targeted protein kinase inhibitor with IC50 ranging from 22-500 nM.
CAS Number
740816-86-8
Product Name Alternative
CGP62221; O-Desmethyl PKC412
UNSPSC
12352005
Target
PKC
Type
Reference compound
Related Pathways
Epigenetics; TGF-beta/Smad
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/o-desmethyl-pkc412.html
Purity
97.08
Solubility
10 mM in DMSO
Smiles
O=C(N([C@@H]1C[C@]([H])(N2C3=C4C=CC=C3)O[C@](C)(N5C6=C2C4=C(C(NC7)=O)C7=C6C8=C5C=CC=C8)[C@@H]1O)C)C9=CC=CC=C9
Molecular Formula
C34H28N4O4
Molecular Weight
556.61
References & Citations
[1]Levis M, et al. Plasma inhibitory activity (PIA) : a pharmacodynamic assay reveals insights into the basis for cytotoxic response to FLT3 inhibitors.Blood. 2006 Nov 15;108 (10) :3477-83.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

O-Desmethyl Midostaurin
CAS Number740816-86-8
PubChem CID11261445
IUPAC NameN-[(2S,3R,4R,6R)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
Molecular FormulaC34H28N4O4
Molecular Weight556.6
XLogP4.3
Topological Polar Surface Area88.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count42
Formal Charge0
Complexity1130
SMILES
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)O
InChI
InChI=1S/C34H28N4O4/c1-34-31(39)24(36(2)33(41)18-10-4-3-5-11-18)16-25(42-34)37-22-14-8-6-12-19(22)27-28-21(17-35-32(28)40)26-20-13-7-9-15-23(20)38(34)30(26)29(27)37/h3-15,24-25,31,39H,16-17H2,1-2H3,(H,35,40)/t24-,25-,31-,34+/m1/s1
InChIKey
PXOCRDZEEXVZQC-AFUPZKSLSA-N
Chemical Structure
2D Structure
2D structure of O-Desmethyl Midostaurin
CAS: 740816-86-8
CID: 11261445
Formula: C34H28N4O4
MW: 556.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass556.21105539
Monoisotopic Mass556.21105539
Topological Polar Surface Area88.7 Ų
Heavy Atom Count42
Formal Charge0
Complexity1130
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-M04652-01O-Desmethyl Midostaurin-d5 (CGP62221-d5)
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