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MMP-13-IN-1

CAT: 0931-T86912-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86912-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2925249-49-4
Target
MMP
Related Pathways
Proteases/Proteasome
Bioactivity
MMP-13-IN-1, with an IC50 value of 16 nM, is a potent and selective inhibitor of MMP-13, suitable for atherosclerosis research [1].
Smiles
O(CCF)C1=C2C(NC(C(NCC3=CC(C)=C(F)C=C3)=O)=NC2=O)=CC=C1F
Molecular Formula
C19H16F3N3O3
Molecular Weight
391.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mmp-13-IN-1
CAS Number2925249-49-4
PubChem CID170902479
IUPAC Name6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
Molecular FormulaC19H16F3N3O3
Molecular Weight391.3
XLogP2.8
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity618
SMILES
CC1=C(C=CC(=C1)CNC(=O)C2=NC3=C(C(=C(C=C3)F)OCCF)C(=O)N2)F
InChI
InChI=1S/C19H16F3N3O3/c1-10-8-11(2-3-12(10)21)9-23-19(27)17-24-14-5-4-13(22)16(28-7-6-20)15(14)18(26)25-17/h2-5,8H,6-7,9H2,1H3,(H,23,27)(H,24,25,26)
InChIKey
MVQCEAOGAKVDKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mmp-13-IN-1
CAS: 2925249-49-4
CID: 170902479
Formula: C19H16F3N3O3
MW: 391.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight391.3
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass391.11437587
Monoisotopic Mass391.11437587
Topological Polar Surface Area79.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity618
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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