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Asperphenamate (Standard)

CAT: 0804-HY-129578R-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-129578R-01Size:1 mg
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Description
Asperphenamate (Standard) is the analytical standard of Asperphenamate. This product is intended for research and analytical applications. Asperphenamate, a fungal metabolite of Aspergillus flatiipes with anti-cancer effect, exhibits IC50 values of 92.3 μM, 96.5 μM and 97.9 μM in T47D, MDA-MB-231 and HL-60 cells, respectively[1][2].
CAS Number
63631-36-7
UNSPSC
12352005
Target
Autophagy; Cathepsin; Reference Standards
Related Pathways
Autophagy; Metabolic Enzyme/Protease; Others
Field of Research
Cancer; Infection; Inflammation/Immunology
Smiles
O=C(OC[C@@H](NC(C1=CC=CC=C1)=O)CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)NC(C4=CC=CC=C4)=O
Molecular Formula
C32H30N2O4
Molecular Weight
506.59
References & Citations
[1]Alice M.Clark, et al. Synthesis of asperphenamate, a novel fungal metabolite. Phytochemistry|[2]LeiYuan, et al. Total synthesis and anticancer activity studies of the stereoisomers of asperphenamate and patriscabratine. Chinese Chemical Letters Volume 21, Issue 2, February 2010, Pages 155-158.|[3]Yuan L, et al. Discovery of novel cathepsin inhibitors with potent anti-metastatic effects in breast cancer cells. Bioorg Chem. 2018 Dec;81:672-680.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Asperphenamate

Asperphenamate is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has a role as an antineoplastic agent. It is a member of benzamides, a carboxylic ester and a L-phenylalanine derivative. It is functionally related to a N-benzoyl-L-phenylalaninol and a N-benzoyl-L-phenylalanine.

CAS Number63631-36-7
PubChem CID173952
IUPAC Name[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
Molecular FormulaC32H30N2O4
Molecular Weight506.6
XLogP6.1
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity732
SMILES
C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1
InChIKey
CVULDJMCSSACEO-VMPREFPWSA-N
Chemical Structure
2D Structure
2D structure of Asperphenamate
CAS: 63631-36-7
CID: 173952
Formula: C32H30N2O4
MW: 506.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.6
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass506.22055744
Monoisotopic Mass506.22055744
Topological Polar Surface Area84.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity732
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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