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MMP-9-IN-1

CAT: 0957-S0769-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-S0769-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
502887-71-0
Synonyms
OUN87710
Target
MMP
Applications
Proteases
Smiles
CCCC1=CC (=O) NC (=N1) SCC (=O) NC2=CC=C (C=C2) OC (F) F
Molecular Formula
C16H17F2N3O3S
Additionnal Information
MMP-9-IN-1 (OUN87710) is a specific inhibitor of matrix metalloproteinase-9 (MMP-9) . MMP-9-IN-1 selectively targets the hemopexin (PEX) domain of MMP-9 with Kd of 2.1 μM.
Storage Conditions
3 years -20°C powder

Chemical Information

Mmp-9-IN-1

MMP-9-IN-1 is a secondary carboxamide resulting from the formal condensation of the carboxy group of [(4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid with the amino group of 4-(difluoromethoxy)aniline. It is a specific matrix metalloproteinase-9 (MMP-9) inhibitor. It has a role as an antineoplastic agent and an EC 3.4.24.35 (gelatinase B) inhibitor. It is a secondary carboxamide, an organic sulfide, an aromatic compound, an organofluorine compound and a pyrimidone.

CAS Number502887-71-0
PubChem CID135415473
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.4
XLogP3.2
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count25
Formal Charge0
Complexity547
SMILES
CCCC1=CC(=O)NC(=N1)SCC(=O)NC2=CC=C(C=C2)OC(F)F
InChI
InChI=1S/C16H17F2N3O3S/c1-2-3-11-8-13(22)21-16(20-11)25-9-14(23)19-10-4-6-12(7-5-10)24-15(17)18/h4-8,15H,2-3,9H2,1H3,(H,19,23)(H,20,21,22)
InChIKey
OLTRRVUORWPRGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mmp-9-IN-1
CAS: 502887-71-0
CID: 135415473
Formula: C16H17F2N3O3S
MW: 369.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight369.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass369.09586891
Monoisotopic Mass369.09586891
Topological Polar Surface Area105 Ų
Heavy Atom Count25
Formal Charge0
Complexity547
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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MBS5759117MMP-9-IN-1
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A24454-50MMP-9-IN-1 50mg
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