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FLT3-ITD-IN-3

CAT: 0931-T206057-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T206057-01Size:10 mg
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CAS Number
3018150-80-3
Target
Apoptosis, FLT
Related Pathways
Angiogenesis, Tyrosine Kinase/Adaptors, Apoptosis
Bioactivity
FLT3-ITD-IN-3 (13v) is an orally active inhibitor of FLT3-ITD (internal tandem duplication of FLT3), which works by blocking FLT3 signaling. This inhibition leads to cell cycle arrest in the G0/G1 phase and induces apoptosis. The compound is currently employed in studies related to acute myeloid leukemia (AML) .
Smiles
O=C1C=C(C(=NN1C2=CC(Cl)=CC=C2F)C(=O)NC3=CC=C(OC=4C=CN=C(C4)NC(=O)N5CC(O)C5)C(F)=C3)C
Molecular Formula
C27H21ClF2N6O5
Molecular Weight
582.943
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(5-chloro-2-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CAS Number3018150-80-3
PubChem CID175430322
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
Molecular FormulaC27H21ClF2N6O5
Molecular Weight582.9
XLogP2.6
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity1070
SMILES
CC1=CC(=O)N(N=C1C(=O)NC2=CC(=C(C=C2)OC3=CC(=NC=C3)NC(=O)N4CC(C4)O)F)C5=C(C=CC(=C5)Cl)F
InChI
InChI=1S/C27H21ClF2N6O5/c1-14-8-24(38)36(21-9-15(28)2-4-19(21)29)34-25(14)26(39)32-16-3-5-22(20(30)10-16)41-18-6-7-31-23(11-18)33-27(40)35-12-17(37)13-35/h2-11,17,37H,12-13H2,1H3,(H,32,39)(H,31,33,40)
InChIKey
XSEYQSRWZIREBU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(5-chloro-2-fluorophenyl)-N-[3-fluoro-4-[[2-[(3-hydroxyazetidine-1-carbonyl)amino]-4-pyridinyl]oxy]phenyl]-4-methyl-6-oxopyridazine-3-carboxamide
CAS: 3018150-80-3
CID: 175430322
Formula: C27H21ClF2N6O5
MW: 582.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.9
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass582.1230018
Monoisotopic Mass582.1230018
Topological Polar Surface Area136 Ų
Heavy Atom Count41
Formal Charge0
Complexity1070
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

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Alternative Products

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GTR19185756-01FLT3/ITD-IN-3
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HY-145904PDGFRα/FLT3-ITD-IN-3
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HY-168741FLT3-ITD-IN-2
HY-144710FLT3/ITD-IN-2
HY-144709FLT3/ITD-IN-1
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