Paprotrain - ≥98% , CAS No.57046-73-8

CAS: 57046-73-8 Cat. No.: P276275 Molecular Weight: 245.28 EC Number: 988-671-4 PubChem CID: 12248889

GRADE & PURITY ≥98%

Synonyms

(Z)-2-(1H-Indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(Z)-2-(1H-Indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective cell-permeable MKLP-2 inhibitor. Reversible ATP-noncompetitive ATPase inhibitor (IC 50 values are 1.35 and 0.83 µM for basal and microtubule-stimulated activity respectively). Inhibits Aurora B. Induces cell cycle arrest at early metaphase I.

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767014
• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C(=CC3=CN=CC=C3)C#N
• IUPAC Name: (Z)-2-(1H-indol-3-yl)-3-pyridin-3-ylprop-2-enenitrile
• InChIKey: YMYYQRZCCKBFBE-MDWZMJQESA-N
• INCHI: 1S/C16H11N3/c17-9-13(8-12-4-3-7-18-10-12)15-11-19-16-6-2-1-5-14(15)16/h1-8,10-11,19H/b13-8+
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)/C(=C/C3=CN=CC=C3)/C#N
• PubChem CID: 12248889
• Molecular Weight: 245.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Pyridines and derivatives Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Pyridine - Heteroaromatic compound - Pyrrole - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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)

KIF20A Tchem Kinesin-like protein KIF20A (1 Activities)

Discover Target: KIF20A

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

DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)

Discover Target: DYRK1A

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

HT-29 (80576 Activities)

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K562 (73714 Activities)

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

MCF7 (126967 Activities)

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

A549 (127892 Activities)

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

HepG2 (196354 Activities)

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

NCI-H460 (60772 Activities)

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

KB (17409 Activities)

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

MDA-MB-231 (73002 Activities)

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

CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)

Discover Target: CDK5

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

KIF20A Tchem Kinesin-like protein KIF20A (148 Activities)

Discover Target: KIF20A

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

GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)

Discover Target: GSK3A

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 5 mM
• Sensitivity: light sensitive
• Molecular Weight: 245.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 245.095 Da
• Monoisotopic Mass: 245.095 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Huanhuan Hu, Pengbo Wang, Zhihong Kong, Yibo Yang, Siyun Liu, Guanjie Li, Chuhan Wang, Jiaqi Jiang, Qifang He, Xiangxiang Cao, Qiaohui Zhao, Huigen Feng, Guojie Ji.  (2026)  KIF20A drives epithelial cell proliferation and migration in gastric adenocarcinoma, facilitating macrophage M2 polarization and subsequent immune evasion.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:41713545] [10.1016/j.ijbiomac.2026.150982]