CCT137690 - ≥98% , CAS No.1095382-05-0

CAS: 1095382-05-0 Cat. No.: C129943 Molecular Weight: 551.48

GRADE & PURITY ≥98%

Synonyms

6-Bromo-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine | BDBM50335609 | EX-A2038 | Q27467783 | SMR004701353 | 6-Bromo-7-[4-[(5-methyl-3-isoxazolyl)methyl]-1-piperazinyl]-2-[4-(4-methyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CCT137690 is a highly selective inhibitor of Aurora A, Aurora B and Aurora C with IC50 of 15 nM, 25 nM and 19 nM. It has little effect on hERG ion-channel.
A potent ARK inhibitor.

Specifications

Synonyms

6-Bromo-7-{4-[(5-methyl-1, 2-oxazol-3-yl)methyl]piperazin-1-yl}-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4, 5-b]pyridine | BDBM50335609 | EX-A2038 | Q27467783 | SMR004701353 | 6-Bromo-7-[4-[(5-methyl-3-isoxazolyl)methyl]-1-piperazinyl]-2-[4-(4-methyl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent inhibitor of Aurora kinases (IC50values are 0.015, 0.019 and 0.025μM at Aurora A, Aurora C and Aurora B respectively). Displays antiproliferative activity in a range of human tumor cell lines. Orally bioavailable.

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769997
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769997
• Canonical Smiles: CC1=CC(=NO1)CN2CCN(CC2)C3=C4C(=NC=C3Br)N=C(N4)C5=CC=C(C=C5)N6CCN(CC6)C
• IUPAC Name: 3-[[4-[6-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• InChIKey: GFLQCBTXTRCREJ-UHFFFAOYSA-N
• INCHI: 1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
• Isomeric SMILES: CC1=CC(=NO1)CN2CCN(CC2)C3=C4C(=NC=C3Br)N=C(N4)C5=CC=C(C=C5)N6CCN(CC6)C
• Molecular Weight: 551.48
• Reaxy-Rn: 61719893
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61719893&ln=

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: Phenylpiperazines N-arylpiperazines Phenylimidazoles Imidazopyridines Aniline and substituted anilines Dialkylarylamines Aminopyridines and derivatives Aralkylamines N-methylpiperazines Aryl bromides Isoxazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Organobromides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - Pyridinylpiperazine - N-arylpiperazine - 2-phenylimidazole - Imidazopyridine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Azole - Imidazole - Isoxazole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - 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)

FLT3 Tclin Receptor-type tyrosine-protein kinase FLT3 (1 Activities)

Discover Target: FLT3

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

AURKA Tchem Aurora kinase A (1 Activities)

Discover Target: AURKA

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

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (2 Activities)

Discover Target: KCNH2

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)

Discover Target: FLT3

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

A2780 (11979 Activities)

Explore this target

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

SW-620 (52400 Activities)

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

Liver microsomes (16955 Activities)

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

Liver (3974 Activities)

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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

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: Solvent:DMSO, Max Conc. mg/mL: 55.15, Max Conc. mM: 100
• Molecular Weight: 551.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 550.18 Da
• Monoisotopic Mass: 550.18 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 710.000
• 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