L189 - 10mM in DMSO , CAS No.64232-83-3

CAS: 64232-83-3 Cat. No.: L425256 Molecular Weight: 246.29

GRADE & PURITY 10mM in DMSO

Synonyms

AC-907/34129012 | L189 | L-189 | AKOS023093177 | A867924 | 1533426-91-3 | SCHEMBL13401703 | 4(1H)-Pyrimidinone,6-amino-2,3-dihydro-5-[(phenylmethylene)amino]-2-thioxo- | BDBM50509110 | (E)-6-amino-5-(benzylideneamino)-2-thioxo-2,3-dihydropyrimidin-4(1H)-o

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

AC-907/34129012 | L189 | L-189 | AKOS023093177 | A867924 | 1533426-91-3 | SCHEMBL13401703 | 4(1H)-Pyrimidinone, 6-amino-2, 3-dihydro-5-[(phenylmethylene)amino]-2-thioxo- | BDBM50509110 | (E)-6-amino-5-(benzylideneamino)-2-thioxo-2, 3-dihydropyrimidin-4(1H)-o

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

DNA ligase I, III and IV inhibitor (IC50values are 5, 9 and 5μM respectively) that blocks DNA binding (Ki= 5μM for DNA ligase I). Preferentially inhibits step 2 of the ligation reaction, and inhibits base excision repair (BER) and non-homologous end joini

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)N
• IUPAC Name: 6-amino-5-(benzylideneamino)-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: SAKOXVNKDMWWLF-UHFFFAOYSA-N
• INCHI: 1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)
• Isomeric SMILES: C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)N
• Molecular Weight: 246.29
• Reaxy-Rn: 33933647
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33933647&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidones
• Alternative Parents: 2-Thiopyrimidines Aminopyrimidines and derivatives Pyrimidinethiones Benzene and substituted derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Lactams Thioureas Shiff bases Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Shiff base - Thiourea - Azacycle - Aldimine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Imine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

HCT-116 (91556 Activities)

Explore this target

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

LIG1 Tchem DNA ligase 1 (262 Activities)

Discover Target: LIG1

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

LIG3 Tbio DNA ligase 3 (3 Activities)

Discover Target: LIG3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 246.290 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 246.058 Da
• Monoisotopic Mass: 246.058 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 396.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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