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LY3000328

CAT: 0957-E2886-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-E2886-01Size:5 mg
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Description
LY 3000328 (Z-FL-COCHO, Compound 5) is a potent and selective Cathepsin S (Cat S) inhibitor with IC50s of 7.7 and 1.67 nM for human Cat S and mouse Cat S, respectively.
CAS Number
1373215-15-6
Synonyms
Z-FL-COCHO, Compound 5
Target
Cysteine Protease
Activity
Proteases
Molecular Formula
C25H29FN4O5
Storage Conditions
3 years -20°C powder

Chemical Information

N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide
CAS Number1373215-15-6
PubChem CID67475270
IUPAC Name[(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl] N-methylcarbamate
Molecular FormulaC25H29FN4O5
Molecular Weight484.5
XLogP2
Topological Polar Surface Area92.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity739
SMILES
CNC(=O)O[C@H]1COC2=C([C@@H]1NC(=O)C3=CC=C(C=C3)F)C=C(C=C2)N4CCN(CC4)C5COC5
InChI
InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1
InChIKey
NDEBZCZEAVMSQF-GOTSBHOMSA-N
Chemical Structure
2D Structure
2D structure of N-((3R,4S)-3,4-Dihydro-3-(((methylamino)carbonyl)oxy)-6-(4-(3-oxetanyl)-1-piperazinyl)-2H-1-benzopyran-4-yl)-4-fluorobenzamide
CAS: 1373215-15-6
CID: 67475270
Formula: C25H29FN4O5
MW: 484.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass484.21219820
Monoisotopic Mass484.21219820
Topological Polar Surface Area92.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
407215LY3000328
A15685-2LY3000328 2mg
A15685-25LY3000328 25mg
A15685-10LY3000328 10mg
A15685-100LY3000328 100mg
A15685-50LY3000328 50mg
A15685-5LY3000328 5mg
A15685-1LY3000328 1mg
A15685-10mM-DLY3000328 10mM * 1mL in DMSO

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