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Takeda-6d

CAT: 0931-T22436-07Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T22436-07Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1125632-93-0
Target
Raf, VEGFR, PERK
Related Pathways
MAPK, Apoptosis, Tyrosine Kinase/Adaptors, Angiogenesis
Purity
0.9841
Bioactivity
Takeda-6d is a novel, potent DFG-out RAF/vascular endothelial growth factor receptor 2 (VEGFR2) inhibitor with IC50 of 7.0 nM and 2.2 nM, respectively.
Smiles
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)cc1NC(=O)c1cccc(c1Cl)C1(CC1)C#N
Molecular Formula
C27H19ClFN5O3S
Molecular Weight
547.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Chloro-3-(1-Cyanocyclopropyl)-N-[5-({2-[(Cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-B]pyridin-5-Yl}oxy)-2-Fluorophenyl]benzamide
CAS Number1125632-93-0
PubChem CID25206185
IUPAC Name2-chloro-3-(1-cyanocyclopropyl)-N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluorophenyl]benzamide
Molecular FormulaC27H19ClFN5O3S
Molecular Weight548.0
XLogP5
Topological Polar Surface Area145
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity974
SMILES
C1CC1C(=O)NC2=NC3=C(S2)N=C(C=C3)OC4=CC(=C(C=C4)F)NC(=O)C5=C(C(=CC=C5)C6(CC6)C#N)Cl
InChI
InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35)
InChIKey
MDPMAXSABUPRJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-3-(1-Cyanocyclopropyl)-N-[5-({2-[(Cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-B]pyridin-5-Yl}oxy)-2-Fluorophenyl]benzamide
CAS: 1125632-93-0
CID: 25206185
Formula: C27H19ClFN5O3S
MW: 548.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.0
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass547.0881165
Monoisotopic Mass547.0881165
Topological Polar Surface Area145 Ų
Heavy Atom Count38
Formal Charge0
Complexity974
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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CatalogName
TP2842-01CAP1-6D

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