TAK-960 - ≥97% , Serine/threonine-protein kinase PLK1 inhibitor, CAS No.1137868-52-0, Serine/threonine-protein kinase PLK1 inhibitor

CAS: 1137868-52-0 Cat. No.: T172117 Formula: C₂₇H₃₄F₃N₇O₃ Molecular Weight: 561.61 PubChem CID: 53357478

GRADE & PURITY ≥97%

Synonyms

3831VFM1ZB | BDBM50435727 | 1137868-52-0 | Q27452103 | Phenol, 2,6-di-tert-butyl-4-ethyl- (8CI) | 4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido(4,5-b)(1,4)diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)ben

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3831VFM1ZB | BDBM50435727 | 1137868-52-0 | Q27452103 | Phenol, 2,6-di-tert-butyl-4-ethyl- (8CI) | 4-((9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido(4,5-b)(1,4)diazepin-2-yl)amino)-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)ben

Specifications & Purity

≥97%

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.

Action Type

INHIBITOR

Mechanism of action

Serine/threonine-protein kinase PLK1 inhibitor

Purity

≥97%

Product Properties

alogp

3.6

Names and Identifiers

Pubchem Sid

504771164

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771164

Canonical Smiles

CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

IUPAC Name

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

InChIKey

GWRSATNRNFYMDI-UHFFFAOYSA-N

INCHI

1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)

Isomeric SMILES

CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

PubChem CID

53357478

Molecular Weight

561.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrimidodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrimidodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidodiazepines
• Alternative Parents: 2-halobenzoic acids and derivatives Methoxyanilines Benzamides Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Dialkylarylamines 1,4-diazepines Alkyl aryl ethers Aminopyrimidines and derivatives Fluorobenzenes Piperidines Aryl fluorides Imidolactams Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Lactams Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidodiazepine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Methoxyaniline - Benzoic acid or derivatives - Benzamide - Phenol ether - Phenoxy compound - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Anisole - Methoxybenzene - Alkyl aryl ether - Halobenzene - Aminopyrimidine - Fluorobenzene - Para-diazepine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Piperidine - Pyrimidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Vinylogous halide - Tertiary amine - Secondary carboxylic acid amide - Lactam - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Alkyl halide - Amine - Organic oxide - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidodiazepines. These are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.
• 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)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

HT-29 (80576 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: ≥28.05 mg/mL in DMSO; insoluble in H2O; ≥12.3 mg/mL in EtOH
• Molecular Weight: 561.600 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 561.268 Da
• Monoisotopic Mass: 561.268 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 903.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1137868-52-0, the molecular formula is C27H34F3N7O3, and the molecular weight is 561.61 g/mol. InChIKey GWRSATNRNFYMDI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.