MPS1-IN-1 - Moligand™,≥98% , Inhibitor of TTK protein kinase, CAS No.1125593-20-5, Inhibitor of TTK protein kinase

CAS: 1125593-20-5 Cat. No.: M612011 Molecular Weight: 535.66

COA

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AVAILABLE TO ORDER

GRADE & PURITY Moligand™ ? ≥98%

Synonyms

AVB59320 | SCHEMBL4051419 | BCP27688 | MLS003230944 | Mps1-IN-1 | NCGC00387463-04 | SMR001913509 | 1-(4-((4-((2-(isopropylsulfonyl)phenyl)amino)-1H-pyrrolo[2,3-b]pyridin-6-yl)amino)-3-methoxyphenyl)piperidin-4-ol | 1125593-20-5 | 1-[3-methoxy-4-[[4-(2-pro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

AVB59320 | SCHEMBL4051419 | BCP27688 | MLS003230944 | Mps1-IN-1 | NCGC00387463-04 | SMR001913509 | 1-(4-((4-((2-(isopropylsulfonyl)phenyl)amino)-1H-pyrrolo[2, 3-b]pyridin-6-yl)amino)-3-methoxyphenyl)piperidin-4-ol | 1125593-20-5 | 1-[3-methoxy-4-[[4-(2-pro

Specifications & Purity

Moligand™, ≥98%

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 TTK protein kinase

Purity

≥98%

Names and Identifiers

Canonical Smiles	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
IUPAC Name	1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]piperidin-4-ol
InChIKey	NMJMRSQTDLRCRQ-UHFFFAOYSA-N
INCHI	1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Isomeric SMILES	CC(C)S(=O)(=O)C1=CC=CC=C1NC2=CC(=NC3=C2C=CN3)NC4=C(C=C(C=C4)N5CCC(CC5)O)OC
Alternate CAS	1125593-20-5
Molecular Weight	535.66

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Piperidines
    - Subclass Phenylpiperidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Phenylpiperidines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpiperidines
Alternative Parents	Aminophenyl ethers Benzenesulfonyl compounds Methoxyanilines Pyrrolopyridines Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Pyrroles Heteroaromatic compounds Sulfones Secondary alcohols Azacyclic compounds Secondary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylpiperidine - Pyrrolopyridine - Methoxyaniline - Aminophenyl ether - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Alkyl aryl ether - Aminopyridine - Imidolactam - Benzenoid - Pyridine - Monocyclic benzene moiety - Sulfone - Heteroaromatic compound - Sulfonyl - Pyrrole - Secondary alcohol - Tertiary amine - Ether - Azacycle - Secondary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
External Descriptors	Not available
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

3D Structure

Associated Targets(Human)

TTK Tchem Dual specificity protein kinase TTK (1 Activities)

Discover Target: TTK

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

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

IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

Discover Target: IGF1R

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

PKN2 Tchem Protein kinase N2 (1991 Activities)

Discover Target: PKN2

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

MAP2K4 Tchem Dual specificity mitogen-activated protein kinase kinase 4 (1051 Activities)

Discover Target: MAP2K4

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)

Discover Target: MAPK8

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

GAK Tchem Serine/threonine-protein kinase GAK (1150 Activities)

Discover Target: GAK

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

TTK Tchem Dual specificity protein kinase TTK (2978 Activities)

Discover Target: TTK

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

CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)

Discover Target: CLK1

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

TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)

Discover Target: TNK2

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

BT-20 (503 Activities)

Molecular Weight	535.700 g/mol
XLogP3	5.300
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	535.225 Da
Monoisotopic Mass	535.225 Da
Topological Polar Surface Area	128.000 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	862.000
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

MPS1-IN-1 - Moligand™,≥98% , Inhibitor of TTK protein kinase, CAS No.1125593-20-5, Inhibitor of TTK protein kinase

Why this grade

Storage & shipping

Quality documents

Literature proof

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews

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