Volasertib (BI 6727) - Moligand™, ≥97% , Inhibitor of polo like kinase 1, CAS No.755038-65-4, Inhibitor of polo like kinase 1

CAS: 755038-65-4 Cat. No.: V126966 Molecular Weight: 618.83 EC Number: 813-258-1 PubChem CID: 10461508

GRADE & PURITY Moligand™, ≥97%

Synonyms

BCPP000341 | DTXSID901025694 | Benzamide, N-(trans-4-(4-(cyclopropylmethyl)-1-piperazinyl)cyclohexyl)-4-(((7R)-7-ethyl-5,6,7,8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl)amino)-3-methoxy- | BDBM50402023 | MLS006011195 | n-[trans-4-[4-(cyclop

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Volasertib(BI6727) is a highly potent PLK1 inhibitor with an IC50 of 0.87 nM; shows 6- and 65-fold greater selectivity against Plk2 and Plk3.

Specifications

Synonyms

BCPP000341 | DTXSID901025694 | Benzamide, N-(trans-4-(4-(cyclopropylmethyl)-1-piperazinyl)cyclohexyl)-4-(((7R)-7-ethyl-5, 6, 7, 8-tetrahydro-5-methyl-8-(1-methylethyl)-6-oxo-2-pteridinyl)amino)-3-methoxy- | BDBM50402023 | MLS006011195 | n-[trans-4-[4-(cyclop

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

BI6727 is an ATP-competitive Plk1/2/3 inhibitor from the dihydropteridinone family with IC50 values of 5 nM and 56 nM, respectively. BI6727 inhibits the proliferation of multiple cell lines derived from various cancer tissues, including HCT116, NCI-H460,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of polo like kinase 1

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C
• IUPAC Name: N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxybenzamide
• InChIKey: SXNJFOWDRLKDSF-XKHVUIRMSA-N
• INCHI: 1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1
• Isomeric SMILES: CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C
• PubChem CID: 10461508
• Molecular Weight: 618.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pteridines and derivatives
• Alternative Parents: Alpha amino acids and derivatives Benzamides Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Dialkylarylamines Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Cyclohexylamines N-alkylpiperazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pteridine - Benzamide - Benzoic acid or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - N-alkylpiperazine - Aminopyrimidine - Cyclohexylamine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Imidolactam - Pyrimidine - Piperazine - 1,4-diazinane - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Amino acid or derivatives - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
• 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)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (1 Activities)

Discover Target: PLK1

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

Chemical and Physical Properties

• Solubility: DMSO 50 mg/mL Water <1 mg/mL Ethanol 124 mg/mL
• Refractive Index: 1.63
• Molecular Weight: 618.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 618.401 Da
• Monoisotopic Mass: 618.401 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 996.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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