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3-Hydroxy Midostaurin

CAT: 0931-T12610L-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T12610L-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
179237-49-1
Target
FLT
Related Pathways
Tyrosine Kinase/Adaptors, Angiogenesis
Bioactivity
3-Hydroxy Midostaurin (CGP 52421), a PKC412 metabolite, inhibits FMS-like tyrosine kinase-3 (FLT3) autophosphorylation with IC50 values of approximately 132 nM in culture medium and 9.8 μM in plasma. Although less selective, it shows greater cytotoxicity compared to PKC412[1].
Smiles
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4C(O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Molecular Formula
C35H30N4O5
Molecular Weight
586.648
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cgp-52421
CAS Number179237-49-1
PubChem CID137552093
IUPAC NameN-[(2S,3R,4R,6R)-18-hydroxy-3-methoxy-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 FormulaC35H30N4O5
Molecular Weight586.6
XLogP4.3
Topological Polar Surface Area98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count44
Formal Charge0
Complexity1180
SMILES
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)N(C)C(=O)C9=CC=CC=C9)OC
InChI
InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33?,35+/m1/s1
InChIKey
ZZSBPGIGIUFJRA-YMZPHHGTSA-N
Chemical Structure
2D Structure
2D structure of Cgp-52421
CAS: 179237-49-1
CID: 137552093
Formula: C35H30N4O5
MW: 586.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass586.22162007
Monoisotopic Mass586.22162007
Topological Polar Surface Area98 Ų
Heavy Atom Count44
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TRC-H939985-10MG3-Hydroxy Midostaurin
TRC-H939986-2.5MG3-Hydroxy Midostaurin-d5
TRC-H939987-5MG3-Hydroxy Midostaurin-13C6
GTR19204890-01(S) -3-Hydroxy Midostaurin
GTR19227875-01(R) -3-Hydroxy Midostaurin
MBS5767420(R)-3-Hydroxy Midostaurin
MBS5767540(S)-3-Hydroxy Midostaurin
AR-M04648-013-Hydroxy Midostaurin (CGP52421) (Mixture of Diastereomers)
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