ATN 161 - 10mM in Water , CAS No.262438-43-7

CAS: 262438-43-7 Cat. No.: A422926 Molecular Weight: 597.65

GRADE & PURITY 10mM in Water

Synonyms

s8454 | ATN-161 free base | XW0H5LE42K | A919255 | ATN-161 (Ac-PHSCN-NH2) | L-Aspartamide, 1-acetyl-L-prolyl-L-histidyl-L-seryl-L-cysteinyl- | Ac-PHSCN-NH2 | D83668 | Acetyl-prolyl-histidyl-seryl-cysteinyl-asparaginamide | (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

s8454 | ATN-161 free base | XW0H5LE42K | A919255 | ATN-161 (Ac-PHSCN-NH2) | L-Aspartamide, 1-acetyl-L-prolyl-L-histidyl-L-seryl-L-cysteinyl- | Ac-PHSCN-NH2 | D83668 | Acetyl-prolyl-histidyl-seryl-cysteinyl-asparaginamide | (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

α5β1 integrin receptor antagonist. Reduces liver metastasis and improves survival in combination with5-FU in a mouse model of colon cancer. Reduces MLL tumor growth in rats and decreases tumor volume of human MDA-MB-231 cell xenografts in mice.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

ANTAGONIST

Product Properties

• ALogP: -4.7

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)N
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
• InChIKey: MMHDBUJXLOFTLC-WOYTXXSLSA-N
• INCHI: 1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1
• Isomeric SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N
• Molecular Weight: 597.65
• Reaxy-Rn: 31968661
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31968661&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Histidine and derivatives Asparagine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Cysteine and derivatives Alpha amino acid amides Serine and derivatives N-acylpyrrolidines Pyrrolidinecarboxamides Fatty amides Acetamides Imidazoles Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides Secondary carboxylic acid amides Alkylthiols Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Histidine or derivatives - Asparagine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - Cysteine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Fatty amide - Fatty acyl - Tertiary carboxylic acid amide - Pyrrolidine - Acetamide - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Azacycle - Alkylthiol - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - Alcohol - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 597.600 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 597.233 Da
• Monoisotopic Mass: 597.233 Da
• Topological Polar Surface Area: 273.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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