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

동의어

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

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of thymidylate synthetase

이름과 식별자

정식 스마일

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

이성체 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
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

관련 대상(인간)

TYMS Tclin Thymidylate synthase (1 Activities)

Discover Target: TYMS

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

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

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.