CRT0066854 - ≥99% , CAS No.1438881-19-6

CAS: 1438881-19-6 Cat. No.: C651041 Molecular Weight: 415.55 PubChem CID: 70702288

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CRT0066854 is a potent and selective atypical PKC isoenzymes inhibitor. CRT0066854 is against full-length (FL) PKCι , PKCζ , and ROCK-II kinases with IC 50 values of 132 nM, 639 nM, and 620 nM, respectively

In Vitro

CRT0066854 displaces a crucial Asn-Phe-Asp motif that is part of the adenosine-binding pocket and engages an acidic patch used by arginine-rich PKC substrates. CRT0066854 (0.2-1.2 μM; 6 days) is able to restore polarized morphogenesis in the dysplastic H-Ras spheroids, and the maximal proportion of spheroids with PSALs is at the lower dose of 1.2 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:PKCζ 639 nM (IC 50 ) ROCK2 620 nM (IC 50 )

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

CRT0066854 is a potent and selective atypical PKC isoenzymes inhibitor. CRT0066854 is against full-length (FL) PKCι , PKCζ , and ROCK-II kinases with IC 50 values of 132 nM, 639 nM, and 620 nM, respectively.

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

≥99%

Names and Identifiers

• Canonical Smiles: C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4=CC=NC=C4)NCC(CC5=CC=CC=C5)N
• IUPAC Name: (2S)-3-phenyl-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
• InChIKey: NRHASZRDWOUMFD-SFHVURJKSA-N
• INCHI: 1S/C24H25N5S/c25-18(14-16-6-2-1-3-7-16)15-27-23-21-19-8-4-5-9-20(19)30-24(21)29-22(28-23)17-10-12-26-13-11-17/h1-3,6-7,10-13,18H,4-5,8-9,14-15,25H2,(H,27,28,29)/t18-/m0/s1
• Isomeric SMILES: C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4=CC=NC=C4)NC[C@H](CC5=CC=CC=C5)N
• PubChem CID: 70702288
• MeSH Entry Terms: 3-phenyl-N(1)-(2-pyridin-4-yl-5,6,7,8-tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-yl)-propane-1,2-diamine;CRT0066854
• Molecular Weight: 415.55

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: Pyridinylpyrimidines
• Alternative Parents: Amphetamines and derivatives Thienopyrimidines Aralkylamines Aminopyrimidines and derivatives Pyridines and derivatives Imidolactams Thiophenes Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridinylpyrimidine - Amphetamine or derivatives - Thienopyrimidine - Aminopyrimidine - Aralkylamine - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Thiophene - Azacycle - Organic nitrogen compound - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
• 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)

PRKCZ Tchem Protein kinase C zeta (2414 Activities)

Discover Target: PRKCZ

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

PRKCI Tchem Protein kinase C iota (2821 Activities)

Discover Target: PRKCI

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 50 mg/mL (120.32 mM; Need ultrasonic)
• Molecular Weight: 415.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 415.183 Da
• Monoisotopic Mass: 415.183 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 536.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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