CCT196969 - Moligand™, ≥98% , Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase;Inhibitor of SRC proto-oncogene; non-receptor t, Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase;Inhibitor of SRC proto-oncogene; non-receptor tyrosine kinase

CAS: 1163719-56-9 Cat. No.: C413825 Molecular Weight: 513.52

GRADE & PURITY Moligand™, ≥98%

Synonyms

Urea,N-​[4-​[(3,​4-​dihydro-​3-​oxopyrido[2,​3-​b]​pyrazin-​8-​yl)​oxy]​-​2-​fluorophenyl]​-​N'-​[3-​(1,​1-​dimethylethyl)​-​1-​phenyl-​1H-​pyrazol-​5-​yl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

CCT196969 is a novel orally available, pan-RAFinhibitor with anti-SRCactivity. It also inhibits SRC, LCK, and the p38 MAPKs.

Targets

CRAF (Cell-free assay); LCK (Cell-free assay); Src (Cell-free assay); V600E-BRAF (Cell-free assay); BRAF (Cell-free assay) ;0.01 μM; 0.02 μM; 0.03 μM; 0.04 μM; 0.1 μM

In vitro

CCT196969 is active against melanoma and colorectal cancer cell lines that are mutant for BRAF, but not cancer cells that are wild-type for BRAF and NRAS. CCT196969 induces caspase 3 and PARP cleavage, thus induces apoptosis. CCT196969 does not drive paradoxical pathway activation and inhibit MEK/ERK in BRAF and NRAS mutant melanoma.

In vivo

CCT196969 is extremely well tolerated at the doses assessed and does not produce any significant adverse effects in vivo. Oral dosing at 10 mg/kg/day of CCT196969 results in plasma concentrations ∼1 μM at 24 hr. It is orally bioavailable at ∼55%.

Cell Research(from reference)

Cell lines：cell line derived from a vemurafenib-resistant melanoma 

Concentrations：1 μM 

Incubation Time：4 h 

Specifications

Synonyms

Urea, N-​[4-​[(3, ​4-​dihydro-​3-​oxopyrido[2, ​3-​b]​pyrazin-​8-​yl)​oxy]​-​2-​fluorophenyl]​-​N'-​[3-​(1, ​1-​dimethylethyl)​-​1-​phenyl-​1H-​pyrazol-​5-​yl]​-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

CCT196969 is a novel orally available, pan-RAF inhibitor with anti-SRC activity. It also inhibits SRC, LCK, and the p38 MAPKs.

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 B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of LCK proto-oncogene; Src family tyrosine kinase;Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase;Inhibitor of SRC proto-oncogene; non-receptor tyrosine kinase

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200909
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200909
• Canonical Smiles: CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C(=NC=C3)NC(=O)C=N4)F)C5=CC=CC=C5
• IUPAC Name: 1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• InChIKey: KYYKGSDLXXKQCR-UHFFFAOYSA-N
• INCHI: 1S/C27H24FN7O3/c1-27(2,3)21-14-22(35(34-21)16-7-5-4-6-8-16)32-26(37)31-19-10-9-17(13-18(19)28)38-20-11-12-29-25-24(20)30-15-23(36)33-25/h4-15H,1-3H3,(H,29,33,36)(H2,31,32,37)
• Isomeric SMILES: CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C(=NC=C3)NC(=O)C=N4)F)C5=CC=CC=C5
• MeSH Entry Terms: 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-fluoro-4-(3-oxo-3,4-dihydropyrido(3,2-b)pyrazin-8-yloxy)phenyl)urea;CCT196969
• Molecular Weight: 513.52
• Reaxy-Rn: 19328964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19328964&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Diarylethers Pyridopyrazines N-phenylureas Phenol ethers Phenoxy compounds Fluorobenzenes Pyridines and derivatives Aryl fluorides Pyrazines Heteroaromatic compounds Lactams Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Phenylpyrazole - N-phenylurea - Pyridopyrazine - Phenoxy compound - Phenol ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Pyrazine - Heteroaromatic compound - Urea - Lactam - Ether - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (1 Activities)

Discover Target: RAF1

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

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

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

LCK Tclin Tyrosine-protein kinase Lck (1 Activities)

Discover Target: LCK

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

BRAF Tclin Serine/threonine-protein kinase B-raf (2 Activities)

Discover Target: BRAF

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

A-375 (9258 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)

Discover Target: BRAF

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

WM 266-4 (208 Activities)

Explore this target

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

Associated Targets(non-human)

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: Solubility (25°C) In vitro DMSO: 100 mg/mL (194.73 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 513.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 513.192 Da
• Monoisotopic Mass: 513.192 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 877.000
• 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