MC2050 - Moligand™ , Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly(ADP-ribose) polymerase 2;Inhibitor of tankyrase;Inhibitor of tankyrase 2, CAS No.M611758, Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly(ADP-ribose) polymerase 2;Inhibitor of tankyrase;Inhibitor of tankyrase 2

CAS: M611758 Cat. No.: M611758 PubChem CID: 136201717

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of poly(ADP-ribose) polymerase 1;Inhibitor of poly(ADP-ribose) polymerase 2;Inhibitor of tankyrase;Inhibitor of tankyrase 2

Names and Identifiers

• Canonical Smiles: O=c1[nH]c(SCCN2CCN(CC2)c2ccccn2)nc2c1cccc2
• IUPAC Name: 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3H-quinazolin-4-one
• InChIKey: AFXJUCILCGBUNX-UHFFFAOYSA-N
• INCHI: 1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)
• Isomeric SMILES: C1CN(CCN1CCSC2=NC3=CC=CC=C3C(=O)N2)C4=CC=CC=N4
• PubChem CID: 136201717

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Quinazolines Dialkylarylamines Pyrimidones N-alkylpiperazines Alkylarylthioethers Aminopyridines and derivatives Imidolactams Benzenoids Vinylogous amides Heteroaromatic compounds Trialkylamines Azacyclic compounds Sulfenyl compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Diazanaphthalene - Quinazoline - Aryl thioether - Dialkylarylamine - Aminopyridine - Pyrimidone - N-alkylpiperazine - Alkylarylthioether - Imidolactam - Benzenoid - Pyridine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Sulfenyl compound - Thioether - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Associated Targets(Human)

TNKS Tchem Tankyrase-1 (1 Activities)

Discover Target: TNKS

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

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

Discover Target: PARP1

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

PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1 Activities)

Discover Target: PARP2

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

TNKS2 Tchem Tankyrase-2 (1 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

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

TNKS Tchem Tankyrase-1 (1241 Activities)

Discover Target: TNKS

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action