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MMP-9-IN-8

CAT: 0804-HY-157138Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-157138Size:1 Each
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Description
MMP-9-IN-8 (Compound 3) is an MMP-9 inhibitor with inhibitory activities of 42.16% and 58.28% at 10 μM and 50 μM concentrations, respectively. MMP-9-IN-8 has anti-cancer activity and can induce apoptosis in MCF-7 cells with an IC50 value of 23.42 μM[1].
CAS Number
2490543-89-8
UNSPSC
12352005
Target
MMP
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mmp-9-in-8.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=CC=C(C(C(F)(F)F)=C1)F)NC2=NC(N3CCN(CC3)C)=C(C=CN4C)C4=N2
Molecular Formula
C20H21F4N7O
Molecular Weight
451.42
References & Citations
[1]Kilic-Kurt Z, et al. Effects of pyrrolopyrimidine derivatives on cancer cells cultured in vitro and potential mechanism. Naunyn Schmiedebergs Arch Pharmacol. 2023 Oct 28.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Mmp-9-IN-8
CAS Number2490543-89-8
PubChem CID169450791
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[7-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-2-yl]urea
Molecular FormulaC20H21F4N7O
Molecular Weight451.4
XLogP2.8
Topological Polar Surface Area78.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity660
SMILES
CN1CCN(CC1)C2=NC(=NC3=C2C=CN3C)NC(=O)NC4=CC(=C(C=C4)F)C(F)(F)F
InChI
InChI=1S/C20H21F4N7O/c1-29-7-9-31(10-8-29)17-13-5-6-30(2)16(13)26-18(27-17)28-19(32)25-12-3-4-15(21)14(11-12)20(22,23)24/h3-6,11H,7-10H2,1-2H3,(H2,25,26,27,28,32)
InChIKey
FYIUOTTYVXNBEW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mmp-9-IN-8
CAS: 2490543-89-8
CID: 169450791
Formula: C20H21F4N7O
MW: 451.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.4
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass451.17437097
Monoisotopic Mass451.17437097
Topological Polar Surface Area78.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity660
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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