Ac-DEVD-CHO,N-Acetyl-Asp-Glu-Val-Asp-al - Moligand™, ≥97% , Inhibitor of Caspase 3, CAS No.169332-60-9, Inhibitor of Caspase 3

CAS: 169332-60-9 Cat. No.: A305146 Molecular Weight: 502.47

GRADE & PURITY Moligand™, ≥97%

Synonyms

C20H30N4O11 | acetyl-Asp-Glu-Val-Asp aldehyde | N-acetyl-asp-glu-val-asp-al | s7901 | L-valinamide, N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]- | DTXSID40937624 | acetyl-Asp-Glu-Val-Asp-aldehyde | HY-P1001 | L-Valinamide,

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

C20H30N4O11 | acetyl-Asp-Glu-Val-Asp aldehyde | N-acetyl-asp-glu-val-asp-al | s7901 | L-valinamide, N-acetyl-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-2-carboxy-1-formylethyl]- | DTXSID40937624 | acetyl-Asp-Glu-Val-Asp-aldehyde | HY-P1001 | L-Valinamide,

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

N-ACETYL-ASP-GLU-VAL-ASP-AL (Ac-DEVD-CHO) may contribute to the recovery of stunned myocardium through its Cystatin function. Reversible inhibitor of IL-1 β; Invertase (Ice) ; inhibition of Poly (ADP-ribose) polymerase cleavage by CASPASE 3.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Caspase 3

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)NC(CC(=O)O)C=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: UMBVAPCONCILTL-MRHIQRDNSA-N
• INCHI: 1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
• Alternate CAS: 184179-08-6
• Molecular Weight: 502.47
• Reaxy-Rn: 24709781
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24709781&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Glutamic acid and derivatives Aspartic acid and derivatives Valine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Beta amino acids and derivatives Tricarboxylic acids and derivatives N-acyl amines Acetamides Secondary carboxylic acid amides Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Glutamic acid or derivatives - Aspartic acid or derivatives - Valine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Beta amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Aldehyde - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• External Descriptors: tetrapeptide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CASP3 Tchem Caspase-3 (1 Activities)

Discover Target: CASP3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP8 Tchem Caspase-8 (1006 Activities)

Discover Target: CASP8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CASP7 Tchem Caspase-7 (3146 Activities)

Discover Target: CASP7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: 1 mg/mL
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 502.500 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 16
• Exact Mass: 502.191 Da
• Monoisotopic Mass: 502.191 Da
• Topological Polar Surface Area: 245.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 843.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Mingbo Wu, Wenwu Ling, Jiaojun Wei, Ran Liao, Haiyue Sun, Dongqiu Li, Ye Zhao, Long Zhao.  (2022)  Biomimetic photosensitizer nanocrystals trigger enhanced ferroptosis for improving cancer treatment.  JOURNAL OF CONTROLLED RELEASE,      [PMID:36402233] [10.1016/j.jconrel.2022.11.026]

2. Kuo Yong, Sidra Kaleem, Mingzhu Ma, Xiaoyuan Lian, Zhizhen Zhang.  (2022)  Antiglioma Natural Products from the Marine-Associated Fungus Penicillium sp. ZZ1750.  MOLECULES,  27  (20): (7099).  [PMID:36296693] [10.3390/molecules27207099]

3. Qing-Nan Li, Yun-Xi Cui, Zhi-Qi Dai, Zhi-Li Yao, Man-Ying Li, Qi-Liang Cai, De-Ming Kong.  (2025)  Activator Strand Modifications in CRISPR/Cas12a: Unlocking the Potential for Casp-3-Targeted Biosensing and Imaging Analysis of Apoptosis.  ANALYTICAL CHEMISTRY,      [PMID:39937146] [10.1021/acs.analchem.4c06591]

4. Jie Zhou, Xin Zheng, Chen Xi, Xinyi Tang, Yinjie Jiang, Minjuan Xie, Xiaoyi Fu.  (2024)  Cr(VI) induced hepatocyte apoptosis through the CTH/H2S/Drp1 signaling pathway.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:39117219] [10.1016/j.scitotenv.2024.175332]

5. Jun Yan, Yunfei Zhou, Jianwen Xu, Yihong Dong, Xun Yang, Xinxin Yang, Aodi Wu, Shuyuan Chang, Yumeng Wang, Qingxin Zhang, Tomii Ayaka, Lei Yu, Liuyang Zhao, Hongxue Meng, Dabin Liu.  (2024)  Delactylation diminished the growth inhibitory role of CA3 by restoring DUOX2 expression in hepatocellular carcinoma.  EXPERIMENTAL CELL RESEARCH,      [PMID:39710294] [10.1016/j.yexcr.2024.114392]

6. Xin Zheng, Xinyi Tang, Yinan Xu, Haiyan Zhu, Lianwei Zhong, Chen Chen, Jiajun Cui, Jie Zhou.  (2025)  Sodium aescinate induces hepatotoxicity through apoptosis and ferroptosis by inhibiting the Nrf2/CTH pathway.  JOURNAL OF ETHNOPHARMACOLOGY,      [PMID:40064321] [10.1016/j.jep.2025.119608]

7. Xin Zheng, Wei Wu, Yurou Li, Wupei Pan, Yinan Xu, Lianwei Zhong, Yinjie Jiang, Jie Zhou.  (2025)  Matrine triggers cardiotoxicity via apoptosis induced by reduction of GSH synthesis through the ATF4/CTH pathway.  TOXICOLOGY AND APPLIED PHARMACOLOGY,      [PMID:41276026] [10.1016/j.taap.2025.117654]