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Halofuginone 500mg

CAT: 0628-A12441-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A12441-500Size:500 mg
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CAS Number
55837-20-2

Chemical Information

Halofuginone

Halofuginone is a low molecular weight quinazolinone alkaloid, and a potent inhibitor of collagen alpha1(I) and matrix metalloproteinase 2 (MMP-2) gene expression. Halofuginone also effectively suppresses tumor progression and metastasis in mice. Collgard Biopharmaceuticals is developing halofuginone for the treatment of scleroderma and received orphan drug designation from the U.S. Food and Drug Administration in March, 2000.

CAS Number55837-20-2
PubChem CID456390
IUPAC Name7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
Molecular FormulaC16H17BrClN3O3
Molecular Weight414.7
XLogP1.4
Topological Polar Surface Area82
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity533
SMILES
C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O
InChI
InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1
InChIKey
LVASCWIMLIKXLA-CABCVRRESA-N
Chemical Structure
2D Structure
2D structure of Halofuginone
CAS: 55837-20-2
CID: 456390
Formula: C16H17BrClN3O3
MW: 414.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.7
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass413.01418
Monoisotopic Mass413.01418
Topological Polar Surface Area82 Ų
Heavy Atom Count24
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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