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MMP-9-IN-10

CAT: 0931-T210020-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210020-01Size:10 mg
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CAS Number
1177749-58-4
Target
MMP
Related Pathways
Proteases/Proteasome
Bioactivity
MMP-9-IN-10 (compound 4f) is a selective MMP-9 inhibitor with an IC50 of 5 nM. It is applicable in the study of cancer and inflammation.
Smiles
O=C(NO)C1=CC(=CC(=C1N(S(=O)OC2=CC=C(OC)C=C2)CC=3C=CC=CC3)C)CN(CC)CC
Molecular Formula
C27H33N3O5S
Molecular Weight
511.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MMP9 inhibitor I

MMP9 inhibitor I is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-methoxyphenyl)sulfonyl]amino and (diethylamino)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a sulfonamide, an aromatic ether and a tertiary amino compound.

CAS Number1177749-58-4
PubChem CID21310926
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]-5-(diethylaminomethyl)-N-hydroxy-3-methylbenzamide
Molecular FormulaC27H33N3O5S
Molecular Weight511.6
XLogP3.8
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity771
SMILES
CCN(CC)CC1=CC(=C(C(=C1)C)N(CC2=CC=CC=C2)S(=O)(=O)C3=CC=C(C=C3)OC)C(=O)NO
InChI
InChI=1S/C27H33N3O5S/c1-5-29(6-2)18-22-16-20(3)26(25(17-22)27(31)28-32)30(19-21-10-8-7-9-11-21)36(33,34)24-14-12-23(35-4)13-15-24/h7-17,32H,5-6,18-19H2,1-4H3,(H,28,31)
InChIKey
WRNMBFWQBKEBIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of MMP9 inhibitor I
CAS: 1177749-58-4
CID: 21310926
Formula: C27H33N3O5S
MW: 511.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.6
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass511.21409234
Monoisotopic Mass511.21409234
Topological Polar Surface Area108 Ų
Heavy Atom Count36
Formal Charge0
Complexity771
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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