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Cathepsin C-IN-3

CAT: 0804-HY-146580Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146580Size:1 Each
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Description
Cathepsin C-IN-3 (compound SF11) is a potent Cathepsin C (Cat C) inhibitor, with an IC50 of 61.79 nM. Cathepsin C-IN-3 also inhibits THP-1 and U937 cell, with IC50 values of 101.5 and 86.5 nM, respectively[1].
CAS Number
2825567-71-1
UNSPSC
12352005
Target
Cathepsin
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/cathepsin-c-in-3.html
Solubility
10 mM in DMSO
Smiles
CC(NC1=CC=C(C=C1)C2=C(N=C(N=C2)NC3=NC=C(C=C3)C4=CSC=C4)NC5=CC(C(F)(F)F)=CC=C5)=O
Molecular Formula
C28H21F3N6OS
Molecular Weight
546.57
References & Citations
[1]Chen X, et al. Non-peptidyl non-covalent cathepsin C inhibitoEEr bearing a unique thiophene-substituted pyridine: Design, structure-activity relationship and anti-inflammatory activity in vivo. Eur J Med Chem. 2022 Jun 5;236:114368.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Cathepsin C

Chemical Information

Cathepsin C-IN-3
CAS Number2825567-71-1
PubChem CID163409158
IUPAC NameN-[4-[2-[(5-thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]phenyl]acetamide
Molecular FormulaC28H21F3N6OS
Molecular Weight546.6
XLogP6.2
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity798
SMILES
CC(=O)NC1=CC=C(C=C1)C2=CN=C(N=C2NC3=CC=CC(=C3)C(F)(F)F)NC4=NC=C(C=C4)C5=CSC=C5
InChI
InChI=1S/C28H21F3N6OS/c1-17(38)34-22-8-5-18(6-9-22)24-15-33-27(36-25-10-7-19(14-32-25)20-11-12-39-16-20)37-26(24)35-23-4-2-3-21(13-23)28(29,30)31/h2-16H,1H3,(H,34,38)(H2,32,33,35,36,37)
InChIKey
IKADAAAFTZQKFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cathepsin C-IN-3
CAS: 2825567-71-1
CID: 163409158
Formula: C28H21F3N6OS
MW: 546.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.6
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass546.14496497
Monoisotopic Mass546.14496497
Topological Polar Surface Area120 Ų
Heavy Atom Count39
Formal Charge0
Complexity798
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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