CWHM12 - Moligand™, ≥98% , Antagonist of integrin αVβ3, CAS No.1564286-55-0, Antagonist of integrin αVβ3

CAS: 1564286-55-0 Cat. No.: C609624 Summenformel: C₂₆H₃₂BrN₅O₆ Molekulargewicht: 590.47 PubChem CID: 72949858

GRADE & PURITY Moligand™, ≥98%

Synonyms

CWHM 12 | CWHM-12

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

CWHM-12 is a potent inhibitor of αV integrins with IC50s of 0.2, 0.8, 1.5, and 1.8 nM for αvβ8, αvβ3, αvβ6, and αvβ1.

Specifications

Synonyme

CWHM 12 | CWHM-12

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of integrin αVβ3

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528763838
• Kanonisches Lächeln: CC(C)(C)C1=CC(=CC(=C1)C(CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br
• IUPAC Name: (3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
• InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
• INCHI: 1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1
• Isomere SMILES: CC(C)(C)C1=CC(=CC(=C1)[C@H](CC(=O)O)NC(=O)CNC(=O)C2=CC(=CC(=C2)O)NC3=NCC(CN3)O)Br
• PubChem CID: 72949858
• Molekulargewicht: 590.47

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Beta amino acids and derivatives Phenylpropanoic acids Aminobenzoic acids and derivatives Phenylpropanes m-Aminophenols Aniline and substituted anilines Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Aryl bromides Hydropyrimidines Guanidines Secondary alcohols Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidamides Azacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Organic oxides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - 3-phenylpropanoic-acid - Beta amino acid or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Phenylpropane - Aniline or substituted anilines - Benzoyl - M-aminophenol - Aminophenol - Phenol - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Guanidine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Carboximidamide - Organohalogen compound - Organic oxygen compound - Organobromide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Beschreibung: 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: 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

Zugehörige Ziele (menschlich)

ITGB3 Tclin Integrin beta-3 (0 Activities)

Discover Target: ITGB3

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

ITGAV Tchem Integrin alpha-V (0 Activities)

Discover Target: ITGAV

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

ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)

Discover Target: ITGB3

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

ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)

Discover Target: ITGB3

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

ITGAV Tchem Integrin alpha-V/beta-5 (589 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)

Discover Target: ITGAV

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

ITGB1 Tclin Integrin alpha-V/beta-1 (222 Activities)

Discover Target: ITGB1

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

ITGB1 Tclin Integrin alpha2/beta1 (69 Activities)

Discover Target: ITGB1

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

ITGAV Tchem Integrin alpha-V/beta-8 (181 Activities)

Discover Target: ITGAV

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

ITGB1 Tclin Integrin alpha-10/Integrin beta-1 (1 Activities)

Discover Target: ITGB1

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

Zugehörige Ziele (nicht menschlich)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 590.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 589.154 Da
• Monoisotopic Mass: 589.154 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 881.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referenzen

1. Ji Liu, Tianyu Ma, Rui Yao, Lijuan Li, Qizhen Zheng, Ming Wang.  (2026)  Multimodal supramolecular targeting chimeras enable spatiotemporally resolved protein degradation in vivo.  CELL,      [PMID:41547353] [10.1016/j.cell.2025.12.007]