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CA-074 methyl ester

CAT: 0931-T3420-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T3420-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
147859-80-1
Target
Cysteine Protease
Related Pathways
Proteases/Proteasome
Purity
0.9958
Bioactivity
CA-074 methyl ester (Cathepsin B Inhibitor IV) is a selective inhibitor of Cathepsin B (IC50=36.3 nM) . CA-074 methyl ester has neuroprotective, anti-inflammatory and anti-cancer effects.
Smiles
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(=O)OC
Molecular Formula
C19H31N3O6
Molecular Weight
397.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CA 074 methyl ester

CA-074 methyl ester (CA-074Me) is a cell-permeable cathepsin B inhibitor. It is converted by cellular esterases to CA-074.

CAS Number147859-80-1
PubChem CID6610318
IUPAC Namemethyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
Molecular FormulaC19H31N3O6
Molecular Weight397.5
XLogP1.2
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity610
SMILES
CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
InChI
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKey
XGWSRLSPWIEMLQ-YTFOTSKYSA-N
Chemical Structure
2D Structure
2D structure of CA 074 methyl ester
CAS: 147859-80-1
CID: 6610318
Formula: C19H31N3O6
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass397.22128572
Monoisotopic Mass397.22128572
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity610
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C12672-1gCA-074 methyl ester (CA-074 Me)
sc-214647CA-074 methyl ester
A13593-100CA-074 Methyl Ester 100mg
HY-100350RCA-074 methyl ester (Standard)
A13593-10CA-074 Methyl Ester 10mg
A13593-5CA-074 Methyl Ester 5mg
A13593-2CA-074 Methyl Ester 2mg
A13593-1CA-074 Methyl Ester 1mg

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