ONX-0801 - Moligand™ , Inhibitor of thymidylate synthetase, CAS No.O612537, Inhibitor of thymidylate synthetase

CAS: O612537 Cat. No.: O612537

GRADE & PURITY Moligand™

Synonyms

BGC945 | BGC-945 | N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-Gamma-Glutamyl-D-Glutamic Acid | D-GLUTAMIC ACID, N-(4-(2-PROPYNYL((6S)-4,6,7,8-TETRAHYDRO-2-(HYDROXYMETHYL)-4-OXO-1

Storage

Room temperature

Specifications

Synonyme

BGC945 | BGC-945 | N-(4-{[(6s)-2-(Hydroxymethyl)-4-Oxo-4,6,7,8-Tetrahydro-1h-Cyclopenta[g]quinazolin-6-Yl](Prop-2-Yn-1-Yl)amino}benzoyl)-L-Gamma-Glutamyl-D-Glutamic Acid | D-GLUTAMIC ACID, N-(4-(2-PROPYNYL((6S)-4,6,7,8-TETRAHYDRO-2-(HYDROXYMETHYL)-4-OXO-1

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of thymidylate synthetase

Namen und Kennungen

• Kanonisches Lächeln: C#CCN([C@H]1CCc2c1cc1c(=O)nc([nH]c1c2)CO)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)N[C@@H](C(=O)O)CCC(=O)O
• IUPAC Name: (2R)-2-[[(4S)-4-carboxy-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
• InChIKey: NVHRBQOZEMFKLD-CUYJMHBOSA-N
• INCHI: 1S/C32H33N5O10/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43)/t22-,23+,25+/m1/s1
• Isomere SMILES: C#CCN([C@H]1CCC2=CC3=C(C=C12)C(=O)NC(=N3)CO)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
• Reaxy-Rn: 23756449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23756449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Gamma-glutamyl amino acids Glutamine and derivatives Glutamic acid and derivatives N-acyl-alpha amino acids Hippuric acids Quinazolines Aminobenzamides Tricarboxylic acids and derivatives Indanes Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Pyrimidones Aralkylamines N-acyl amines Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Acetylides Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Gamma-glutamyl alpha-amino acid - Glutamine or derivatives - Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Diazanaphthalene - Quinazoline - Aminobenzoic acid or derivatives - Aminobenzamide - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Indane - Benzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Aralkylamine - Pyrimidone - Fatty acyl - Benzenoid - Pyrimidine - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Amino acid - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Acetylide - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by 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

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TYMS Tclin Thymidylate synthase (1 Activities)

Discover Target: TYMS

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 647.600 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 15
• Exact Mass: 647.223 Da
• Monoisotopic Mass: 647.223 Da
• Topological Polar Surface Area: 235.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Häufig gestellte Fragen

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is O612537. InChIKey NVHRBQOZEMFKLD-CUYJMHBOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.