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ASPER-29

CAT: 0013-GTR19212148-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212148-03Size:100 mg
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Description
ASPER-29 is an Asperphenamate analog that potently inhibits cathepsin L (IC50 = 6.03 μM) and cathepsin S (IC50 = 5.02 μM) . This dual inhibitor is a valuable research tool for investigating the mechanisms of cancer cell migration and invasion in both in vitro and in vivo experimental models.
CAS Number
2630388-03-1
Field of Research
Protein Biochemistry
Smiles
[C@H] (CC1=CC=CC=C1) (NS (=O) (=O) C2=CC=C (Br) C=C2) COC ([C@H] (CC3=CC=CC=C3) NC (=O) C4=CC=CC=C4) =O
Molecular Formula
C31H29BrN2O5S
Molecular Weight
621.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Asper-29
CAS Number2630388-03-1
PubChem CID168446590
IUPAC Name[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
Molecular FormulaC31H29BrN2O5S
Molecular Weight621.5
XLogP6.5
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity884
SMILES
C1=CC=C(C=C1)C[C@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C31H29BrN2O5S/c32-26-16-18-28(19-17-26)40(37,38)34-27(20-23-10-4-1-5-11-23)22-39-31(36)29(21-24-12-6-2-7-13-24)33-30(35)25-14-8-3-9-15-25/h1-19,27,29,34H,20-22H2,(H,33,35)/t27-,29+/m1/s1
InChIKey
PVSAZGHLDWSSJJ-PXJZQJOASA-N
Chemical Structure
2D Structure
2D structure of Asper-29
CAS: 2630388-03-1
CID: 168446590
Formula: C31H29BrN2O5S
MW: 621.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight621.5
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass620.09806
Monoisotopic Mass620.09806
Topological Polar Surface Area110 Ų
Heavy Atom Count40
Formal Charge0
Complexity884
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

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