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MMP-7-IN-3

CAT: 0931-T81778-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T81778-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2865097-58-9
Target
MMP
Related Pathways
Proteases/Proteasome
Purity
0.99915
Bioactivity
MMP-7-IN-3 (compound 15) is a potent and selective MMP-7 inhibitor with an IC50 of 2.8 nM, capable of inhibiting renal fibrosis in a unilateral ureteral obstruction mouse model.
Smiles
C([C@@H](NC([C@H](CC=1C=CN=CC1)NC(CNC(CC[C@H](NS(=O)(=O)C2=CC(C(F)(F)F)=C(Cl)C=C2)C(O)=O)=O)=O)=O)[C@@](C)(C)C)(=O)N3[C@H](CC(N)=O)CCC3
Molecular Formula
C34H43ClF3N7O9S
Molecular Weight
818.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mmp-7-IN-3
CAS Number2865097-58-9
PubChem CID168719944
IUPAC Name(2S)-5-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-2-oxoethyl]amino]-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-oxopentanoic acid
Molecular FormulaC34H43ClF3N7O9S
Molecular Weight818.3
XLogP1.9
Topological Polar Surface Area255
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Heavy Atom Count55
Formal Charge0
Complexity1500
SMILES
CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1CC(=O)N)NC(=O)[C@H](CC2=CC=NC=C2)NC(=O)CNC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)C3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C34H43ClF3N7O9S/c1-33(2,3)29(31(50)45-14-4-5-20(45)16-26(39)46)43-30(49)25(15-19-10-12-40-13-11-19)42-28(48)18-41-27(47)9-8-24(32(51)52)44-55(53,54)21-6-7-23(35)22(17-21)34(36,37)38/h6-7,10-13,17,20,24-25,29,44H,4-5,8-9,14-16,18H2,1-3H3,(H2,39,46)(H,41,47)(H,42,48)(H,43,49)(H,51,52)/t20-,24-,25-,29+/m0/s1
InChIKey
ITXQTOBRXFVFDQ-OKEDDIKYSA-N
Chemical Structure
2D Structure
2D structure of Mmp-7-IN-3
CAS: 2865097-58-9
CID: 168719944
Formula: C34H43ClF3N7O9S
MW: 818.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight818.3
XLogP31.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count18
Exact Mass817.2483593
Monoisotopic Mass817.2483593
Topological Polar Surface Area255 Ų
Heavy Atom Count55
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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