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ASP 9853

CAT: 1410-M14503-01Size: 1 EachDry Ice: NoHazardous: No
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Description
A potent, orally active iNOS inhibitor that prevents dimerization of iNOS.
CAS Number
442198-67-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
617.026
Molecular Formula
C29H28ClF3N6O4
Notes
Research use only, not for human use.
Receptor
NOS

Chemical Information

2-Pyridinepropanamide, alpha-(((2E)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl)amino)-N-(2-oxo-2-(4-((6-(trifluoromethyl)-4-pyrimidinyl)oxy)-1-piperidinyl)ethyl)-, (alphaS)-

iNOS Dimerization Inhibitor FK-330 is an orally bioavailable small molecule inhibitor of inducible nitric oxide synthase (iNOS) with potential antineoplastic activity. Upon administration, iNOS Dimerization Inhibitor FK-330 inhibits iNOS dimerization, which results in decreased nitric oxide (NO) production. iNOS expression is upregulated in certain cancers and may invoke a chronic inflammatory state in tumor cells that promotes metastatic growth.

CAS Number442198-67-6
PubChem CID11308045
IUPAC Name(2S)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[2-oxo-2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]oxypiperidin-1-yl]ethyl]-3-pyridin-2-ylpropanamide
Molecular FormulaC29H28ClF3N6O4
Molecular Weight617.0
XLogP3.8
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity957
SMILES
C1CN(CCC1OC2=NC=NC(=C2)C(F)(F)F)C(=O)CNC(=O)[C@H](CC3=CC=CC=N3)NC(=O)/C=C/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C29H28ClF3N6O4/c30-20-7-4-19(5-8-20)6-9-25(40)38-23(15-21-3-1-2-12-34-21)28(42)35-17-27(41)39-13-10-22(11-14-39)43-26-16-24(29(31,32)33)36-18-37-26/h1-9,12,16,18,22-23H,10-11,13-15,17H2,(H,35,42)(H,38,40)/b9-6+/t23-/m0/s1
InChIKey
MVJHAYBYNRTWJF-CJHOVAGGSA-N
Chemical Structure
2D Structure
2D structure of 2-Pyridinepropanamide, alpha-(((2E)-3-(4-chlorophenyl)-1-oxo-2-propen-1-yl)amino)-N-(2-oxo-2-(4-((6-(trifluoromethyl)-4-pyrimidinyl)oxy)-1-piperidinyl)ethyl)-, (alphaS)-
CAS: 442198-67-6
CID: 11308045
Formula: C29H28ClF3N6O4
MW: 617.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.0
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass616.1812656
Monoisotopic Mass616.1812656
Topological Polar Surface Area126 Ų
Heavy Atom Count43
Formal Charge0
Complexity957
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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