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Matlystatin E

CAT: 0804-HY-N14770Size: 1 EachDry Ice: NoHazardous: No
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Description
Matlystatin E is a metalloproteinase (MMP) inhibitor[1].
CAS Number
140638-26-2
UNSPSC
12352005
Target
MMP
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Infection
Smiles
O=C(C1[N+]2=C(C(C(CC)C)NC(C3N(C(C(CCCC)CC(NO)=O)=O)NCCC3)=O)C=CN2CCC1)[O-]
Molecular Formula
C26H42N6O6
Molecular Weight
534.65
References & Citations
[1]Franziska Leipoldt, et al. Warhead biosynthesis and the origin of structural diversity in hydroxamate metalloproteinase inhibitors. Nat Commun. 2017 Dec 6;8 (1) :1965.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Matlystatin E

3-[2-Methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]hexanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid has been reported in Actinomadura atramentaria with data available.

CAS Number140638-26-2
PubChem CID132296
IUPAC Name3-[2-methyl-1-[[2-[2-[2-(oxidoamino)-2-oxoethyl]hexanoyl]diazinane-3-carbonyl]amino]butyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-9-ium-5-carboxylic acid
Molecular FormulaC26H42N6O6
Molecular Weight534.6
XLogP0.1
Topological Polar Surface Area160
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity843
SMILES
CCCCC(CC(=O)N[O-])C(=O)N1C(CCCN1)C(=O)NC(C2=CC=[N+]3N2C(CCC3)C(=O)O)C(C)CC
InChI
InChI=1S/C26H42N6O6/c1-4-6-9-18(16-22(33)29-38)25(35)31-20(10-7-13-27-31)24(34)28-23(17(3)5-2)19-12-15-30-14-8-11-21(26(36)37)32(19)30/h12,15,17-18,20-21,23,27H,4-11,13-14,16H2,1-3H3,(H3-,28,29,33,34,36,37,38)
InChIKey
FALJVYVMSWFILZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Matlystatin E
CAS: 140638-26-2
CID: 132296
Formula: C26H42N6O6
MW: 534.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.6
XLogP30.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass534.31658308
Monoisotopic Mass534.31658308
Topological Polar Surface Area160 Ų
Heavy Atom Count38
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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