AZ 6102 - Moligand™, 10mM in DMSO , Inhibitor of tankyrase, CAS No.1645286-75-4, Inhibitor of tankyrase

CAS: 1645286-75-4 Cat. No.: A422039 Fórmula: C₂₅H₂₈N₆O Peso molecular: 428.53 PubChem CID: 135905416

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

2-(4-(6-((3S,5R)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one | AZ6102 | rel-2-[4-[6-[(3R,5S)-3,5-Dimethyl-1-piperazinyl]-4-methyl-3-pyridinyl]phenyl]-3,7-dihydro-7-methyl-4H-pyrrolo[2,3-d]pyrimidi

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

2-(4-(6-((3S,5R)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one | AZ6102 | rel-2-[4-[6-[(3R,5S)-3,5-Dimethyl-1-piperazinyl]-4-methyl-3-pyridinyl]phenyl]-3,7-dihydro-7-methyl-4H-pyrrolo[2,3-d]pyrimidi

Especificações e pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos e fisiológicos

Potent TNKS2 and TNKS1 inhibitor (IC50 values ​​of 1 and 3 nM, respectively). The selectivity for TNKS1/2 is more than 100-fold higher than that of PARP-1, PARP-2 and PARP-6. Inhibits Wnt signaling in DLD-1 cells (IC50=5 nM).

Condições de armazenamento de armazenamento

Protected from light,Store at -80°C

Enviado em

Dry ice packs + Cold packs

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 tankyrase

Nomes e identificadores

Pubchem Sid

528763190

Sorrisos canónicos

CC1CN(CC(N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4

IUPAC Name

2-[4-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl]phenyl]-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

InChIKey

WCPTUQOMNJBIET-CALCHBBNSA-N

INCHI

1S/C25H28N6O/c1-15-11-22(31-13-16(2)27-17(3)14-31)26-12-21(15)18-5-7-19(8-6-18)23-28-24-20(25(32)29-23)9-10-30(24)4/h5-12,16-17,27H,13-14H2,1-4H3,(H,28,29,32)/t16-,17+

SMILES isoméricas

C[C@@H]1CN(C[C@@H](N1)C)C2=NC=C(C(=C2)C)C3=CC=C(C=C3)C4=NC5=C(C=CN5C)C(=O)N4

PubChem CID

135905416

Peso molecular

428.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyridines Pyrrolo[2,3-d]pyrimidines Dialkylarylamines Aminopyridines and derivatives Methylpyridines Pyrimidones Benzene and substituted derivatives Imidolactams N-methylpyrroles Heteroaromatic compounds Vinylogous amides Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - 3-phenylpyridine - Pyrrolopyrimidine - Pyrrolo[2,3-d]pyrimidine - Dialkylarylamine - Methylpyridine - Pyrimidone - Aminopyridine - N-methylpyrrole - Pyridine - Imidolactam - Benzenoid - Substituted pyrrole - Pyrimidine - Monocyclic benzene moiety - Pyrrole - Heteroaromatic compound - Vinylogous amide - Secondary aliphatic amine - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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)

TNKS Tchem Tankyrase-1 (2 Activities)

Discover Target: TNKS

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (2 Activities)

Discover Target: PARP2

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

TNKS2 Tchem Tankyrase-2 (2 Activities)

Discover Target: TNKS2

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

HepG2 (196354 Activities)

Explore this target

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)

Discover Target: PARP2

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

PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)

Discover Target: PARP3

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

TNKS Tchem Tankyrase-1 (1241 Activities)

Discover Target: TNKS

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

PARP4 Tchem Poly [ADP-ribose] polymerase 4 (71 Activities)

Discover Target: PARP4

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

TNKS2 Tchem Tankyrase-2 (1531 Activities)

Discover Target: TNKS2

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

PARP14 Tchem Poly [ADP-ribose] polymerase 14 (380 Activities)

Discover Target: PARP14

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

PARP15 Tchem Poly [ADP-ribose] polymerase 15 (178 Activities)

Discover Target: PARP15

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

PARP10 Tchem Poly [ADP-ribose] polymerase 10 (418 Activities)

Discover Target: PARP10

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

Alvos associados (não humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: light sensitive
• Peso molecular: 428.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 428.232 Da
• Monoisotopic Mass: 428.232 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 709.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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