CC-90001 - Moligand™, ≥98% , CAS No.1403859-14-2

CAS: 1403859-14-2 Cat. No.: C651469 Molecular Weight: 321.42 PubChem CID: 71237511

GRADE & PURITY Moligand™, ≥98%

Synonyms

SCHEMBL14657969 | AKOS040759929 | MS-24758 | JD5ZWE631K | 1403859-14-2 | 5-Pyrimidinecarboxamide, 2-((1,1-dimethylethyl)amino)-4-(((1R,3R,4R)-3-hydroxy-4-methylcyclohexyl)amino)- | CC90001 | CC-90001 | 2-(tert-butylamino)-4-((1R,3R,4R)-3-hydroxy-4-methylc

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CC-90001 blocks LPS-induced c-jun phosphorylation in cell assays with an EC50 of 480 nM. 

The inhibitory effect of CC-90001 on JNK1- and JNK2-expressed fibroblasts was 12.9 times that of JNK2 alone. 

CC-90001 (3 mg/kg; once every 12 hours) delayed the progression of fibrosis, reducing collagen by 48% and α-smooth muscle actin (α-SMA) by 53%. In the house dust mite-induced pulmonary fibrosis model, CC-90001 reduced multiple indicators of lung collagen and decreased the disease-induced increase in α-SMA to near baseline levels.

Specifications

Synonyms

SCHEMBL14657969 | AKOS040759929 | MS-24758 | JD5ZWE631K | 1403859-14-2 | 5-Pyrimidinecarboxamide, 2-((1, 1-dimethylethyl)amino)-4-(((1R, 3R, 4R)-3-hydroxy-4-methylcyclohexyl)amino)- | CC90001 | CC-90001 | 2-(tert-butylamino)-4-((1R, 3R, 4R)-3-hydroxy-4-methylc

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

CC-90001 is a potent, selective inhibitor of c-Jun N-terminal kinase (JNK). CC-90001 shows 12.9-fold selectivity for JNK1 over JNK2 in a cell-based model. CC-90001 can be used for the research of idiopathic pulmonary fibrosis.

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: CC1CCC(CC1O)NC2=NC(=NC=C2C(=O)N)NC(C)(C)C
• IUPAC Name: 2-(tert-butylamino)-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide
• InChIKey: QBBRJRLJWXRSHQ-CKYFFXLPSA-N
• INCHI: 1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/t9-,10-,12-/m1/s1
• Isomeric SMILES: C[C@@H]1CC[C@H](C[C@H]1O)NC2=NC(=NC=C2C(=O)N)NC(C)(C)C
• Alternate CAS: 1403859-14-2
• PubChem CID: 71237511
• MeSH Entry Terms: 2-(tert-butylamino)-4-((1R,3R,4R)-3-hydroxy-4-methylcyclohexylamino)pyrimidine-5-carboxamide;CC-90001;CC9001
• Molecular Weight: 321.42

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: Pyrimidinecarboxylic acids and derivatives
• Alternative Parents: Secondary alkylarylamines Cyclohexanols Imidolactams Vinylogous amides Heteroaromatic compounds Cyclic alcohols and derivatives Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Carboximidamides Azacyclic compounds Amidines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidine-5-carboxylic acid or derivatives - Secondary aliphatic/aromatic amine - Cyclohexanol - Imidolactam - Heteroaromatic compound - Vinylogous amide - Cyclic alcohol - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Carboxylic acid derivative - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).
• 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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)

Discover Target: MAPK9

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

8238086 Cytochrome P450 (0 Activities)

Discover Target: 8238086

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (388.90 mM; Need ultrasonic)
• Molecular Weight: 321.420 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 321.216 Da
• Monoisotopic Mass: 321.216 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 412.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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