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NG25

CAT: 1568-C13733-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C13733-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1315355-93-1
SKU
C13733-2mg
Target
TAK1
Applications
MAPK
Smiles
CCN1CCN (CC1) CC2=C (C=C (C=C2) NC (=O) C3=CC (=C (C=C3) C) OC4=C5C=CNC5=NC=C4) C (F) (F) F
Molecular Formula
C29H30F3N5O2
Additionnal Information
NG25 is a novel inhibitor of TAK1 with enzymatic IC50s of 149 and 21.7 nM for TAK1 and MAP4K2 respectively.
Storage Conditions
3 years -20°C powder

Chemical Information

NG-25
CAS Number1315355-93-1
PubChem CID53340664
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
Molecular FormulaC29H30F3N5O2
Molecular Weight537.6
XLogP4.9
Topological Polar Surface Area73.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity808
SMILES
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F
InChI
InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)
InChIKey
SMPGEBOIKULBCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of NG-25
CAS: 1315355-93-1
CID: 53340664
Formula: C29H30F3N5O2
MW: 537.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight537.6
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass537.23515970
Monoisotopic Mass537.23515970
Topological Polar Surface Area73.5 Ų
Heavy Atom Count39
Formal Charge0
Complexity808
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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