AB680 - Moligand™, ≥95% , Inhibitor of Ecto-5'-Nucleotidase, CAS No.2105904-82-1, Inhibitor of Ecto-5'-Nucleotidase

CAS: 2105904-82-1 Cat. No.: A607317 Fórmula: C₂₀H₂₄ClFN₄O₉P₂ Peso molecular: 580.82 PubChem CID: 130205852

GRAU & PUREZA Moligand™, ≥95%

Synonyms

UNII-J6K8WSV73A | [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Visão geral

AB-680 is a highly potent, reversible, and selective inhibitor of CD73 (an ectonucleotidase, Ki: 4.9 pM for hCD73) with anti-tumor activity, displays >10,000-fold selectivity over related ectonucleotidases CD39.

Especificações

Sinónimos

UNII-J6K8WSV73A | [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-

Especificações e pureza

Moligand™, ≥95%

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Ecto-5'-Nucleotidase

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

528763002

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528763002

Sorrisos canónicos

CC(C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

IUPAC Name

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

InChIKey

MFYLCAMJNGIULC-KCVUFLITSA-N

INCHI

1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1

SMILES isoméricas

C[C@@H](C1=CC=CC=C1F)NC2=CC(=NC3=C2C=NN3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

CAS alternativo

2105904-82-1

PubChem CID

130205852

Termos de entrada MeSH

AB680;quemliclustat

Peso molecular

580.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Glycosylamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Glycosylamines
• Alternative Parents: Pentoses Pyrazolopyridines Bisphosphonates Secondary alkylarylamines Fluorobenzenes Aralkylamines Aminopyridines and derivatives 2-halopyridines Phosphonic acid esters Aryl fluorides Aryl chlorides Tetrahydrofurans Pyrazoles Organic phosphonic acids Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-glycosyl compound - Pentose monosaccharide - Pyrazolopyridine - Bisphosphonate - 2-halopyridine - Aralkylamine - Secondary aliphatic/aromatic amine - Halobenzene - Fluorobenzene - Aminopyridine - Benzenoid - Pyridine - Phosphonic acid ester - Monosaccharide - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Tetrahydrofuran - Pyrazole - Organophosphonic acid derivative - Organophosphonic acid - Azole - Secondary alcohol - 1,2-diol - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
• 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

Alvos associados (humanos)

NT5E Tchem 5'-nucleotidase (7 Activities)

Discover Target: NT5E

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)

Discover Target: CYP2B6

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

ENTPD8 Tbio Ectonucleoside triphosphate diphosphohydrolase 8 (96 Activities)

Discover Target: ENTPD8

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

ENTPD3 Tchem Ectonucleoside triphosphate diphosphohydrolase 3 (108 Activities)

Discover Target: ENTPD3

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

Alvos associados (não humanos)

ENTPD1 Ectonucleoside triphosphate diphosphohydrolase 1 (16 Activities)

Discover Target: ENTPD1

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

Entpd2 Ectonucleoside triphosphate diphosphohydrolase 2 (37 Activities)

Discover Target: Entpd2

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 580.800 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 580.069 Da
• Monoisotopic Mass: 580.069 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 893.000
• 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