PIM-1 Inhibitor 2 - Moligand™, ≥98% , CAS No.477845-12-8

CAS: 477845-12-8 Cat. No.: P275472 Molecular Weight: 322.75 PubChem CID: 2765355

GRADE & PURITY Moligand™, ≥98%

Synonyms

HMS3414A13 | AKOS005074822 | benzisoxazole-pyrimidine, 2 | HY-108605 | CUA84512 | PIM 1 Inhibitor 2 | UNII-QJ8ZMA6BSL | 4-[3-(4-Chlorophenyl)-2,1-benzisoxazol-5-yl]-2-pyrimidinamine | HMS3229J19 | AQVFETGXIRKVAQ-UHFFFAOYSA-N | 10H-944 | Pim1 inhibitor 2 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

HMS3414A13 | AKOS005074822 | benzisoxazole-pyrimidine, 2 | HY-108605 | CUA84512 | PIM 1 Inhibitor 2 | UNII-QJ8ZMA6BSL | 4-[3-(4-Chlorophenyl)-2, 1-benzisoxazol-5-yl]-2-pyrimidinamine | HMS3229J19 | AQVFETGXIRKVAQ-UHFFFAOYSA-N | 10H-944 | Pim1 inhibitor 2 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PIM1-IN-2 is a potent and ATP competitive Pim-1 inhibitor with a Ki of 91 nM. PIM1-IN-2 targets the ATP-binding kinase hinge region not by forming classical hydrogen bonds.

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=C3C=C(C=CC3=NO2)C4=NC(=NC=C4)N)Cl
• IUPAC Name: 4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine
• InChIKey: AQVFETGXIRKVAQ-UHFFFAOYSA-N
• INCHI: 1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)
• Isomeric SMILES: C1=CC(=CC=C1C2=C3C=C(C=CC3=NO2)C4=NC(=NC=C4)N)Cl
• PubChem CID: 2765355
• Molecular Weight: 322.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Chlorobenzenes Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organohalogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

Discover Target: PIM1

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

STK17B Tchem Serine/threonine-protein kinase 17B (773 Activities)

Discover Target: STK17B

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

CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)

Discover Target: CLK2

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

DYRK2 Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 2 (2095 Activities)

Discover Target: DYRK2

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

PIM3 Tchem Serine/threonine-protein kinase PIM3 (4133 Activities)

Discover Target: PIM3

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: Soluble in DMSO to 75 mM
• Molecular Weight: 322.700 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 322.062 Da
• Monoisotopic Mass: 322.062 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 404.000
• 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