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CA 074

CAT: 0931-T21509-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T21509-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
134448-10-5
Target
Cysteine Protease
Related Pathways
Proteases/Proteasome
Purity
0.9881
Bioactivity
CA 074 is a potent inhibitor of cathepsin B with a Ki value of 2 to 5 nM.CA 074 inhibits ischemic hippocampal neuronal death in primates and attenuates retinopathy and optic neuritis in experimental autoimmune encephalomyelitis induced by SJL/J mice.
Smiles
[H][C@](NC(=O)[C@H]1O[C@@H]1C(=O)NCCC)([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Molecular Formula
C18H29N3O6
Molecular Weight
383.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline
CAS Number134448-10-5
PubChem CID5287408
IUPAC Name(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC18H31N3O6
Molecular Weight385.5
XLogP0.4
Topological Polar Surface Area136
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity553
SMILES
CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O
InChI
InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKey
UDNIFTKCMDIXFC-ABHRYQDASA-N
Chemical Structure
2D Structure
2D structure of N-(3-Propylcarbamoyloxirane-2-Carbonyl)-Isoleucyl-Proline
CAS: 134448-10-5
CID: 5287408
Formula: C18H31N3O6
MW: 385.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.5
XLogP30.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass385.22128572
Monoisotopic Mass385.22128572
Topological Polar Surface Area136 Ų
Heavy Atom Count27
Formal Charge0
Complexity553
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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