LY 3009120 - Moligand™, 2mM in DMSO , Inhibitor of A-Raf proto-oncogene; serine/threonine kinase;Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase, CAS No.1454682-72-4, Inhibitor of A-Raf proto-oncogene; serine/threonine kinase;Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase

CAS: 1454682-72-4 Cat. No.: L421677 Molecular Weight: 424.52

GRADE & PURITY Moligand™, 2mM in DMSO

Synonyms

LY3009120|1454682-72-4|LY-3009120|DP-4978|1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea|LY 3009120|1GDT36RARO|DP 4978|CHEMBL3577124|1-(3,3-dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(m

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

LY3009120 | 1454682-72-4 | LY-3009120 | DP-4978 | 1-(3, 3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2, 3-d]pyrimidin-6-yl]phenyl]urea | LY 3009120 | 1GDT36RARO | DP 4978 | CHEMBL3577124 | 1-(3, 3-dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(m

Specifications & Purity

Moligand™, 2mM in DMSO

Biochemical and Physiological Mechanisms

Potent pan-Raf kinase inhibitor (IC50values are 31 - 47, 42 and 44 nM for b-RAF, c-RAF and a-RAF in A375 cells, respectively). Also inhibits kinase activity of Raf hetero- and homodimers. Displays antiproliferative effects against b-RAF and Ras mutant mel

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of A-Raf proto-oncogene; serine/threonine kinase;Inhibitor of B-Raf proto-oncogene; serine/threonine kinase;Inhibitor of Raf-1 proto-oncogene; serine/threonine kinase

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1C2=C(N=C3C(=C2)C=NC(=N3)NC)C)NC(=O)NCCC(C)(C)C)F
• IUPAC Name: 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• InChIKey: HHCBMISMPSAZBF-UHFFFAOYSA-N
• INCHI: 1S/C23H29FN6O/c1-13-9-18(24)19(29-22(31)26-8-7-23(3,4)5)11-16(13)17-10-15-12-27-21(25-6)30-20(15)28-14(17)2/h9-12H,7-8H2,1-6H3,(H2,26,29,31)(H,25,27,28,30)
• Isomeric SMILES: CC1=CC(=C(C=C1C2=C(N=C3C(=C2)C=NC(=N3)NC)C)NC(=O)NCCC(C)(C)C)F
• Molecular Weight: 424.52
• Reaxy-Rn: 23914567
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23914567&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Pyrido[2,3-d]pyrimidines N-phenylureas Toluenes Methylpyridines Fluorobenzenes Aminopyrimidines and derivatives Aryl fluorides Heteroaromatic compounds Ureas Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyridine - N-phenylurea - Pyrido[2,3-d]pyrimidine - Pyridopyrimidine - Aminopyrimidine - Fluorobenzene - Halobenzene - Toluene - Methylpyridine - Aryl fluoride - Pyrimidine - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Urea - Azacycle - Organic oxide - Organohalogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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)

EPHA2 Tclin Ephrin type-A receptor 2 (1 Activities)

Discover Target: EPHA2

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

RAF1 Tclin RAF proto-oncogene serine/threonine-protein kinase (4 Activities)

Discover Target: RAF1

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

KRAS Tclin GTPase KRas (1 Activities)

Discover Target: KRAS

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

BRAF Tclin Serine/threonine-protein kinase B-raf (6 Activities)

Discover Target: BRAF

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

ARAF Tchem Serine/threonine-protein kinase A-Raf (2 Activities)

Discover Target: ARAF

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)

Discover Target: MAP2K5

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

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

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

CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)

Discover Target: CSK

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

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)

Discover Target: FYN

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

MAP3K1 Tchem Mitogen-activated protein kinase kinase kinase 1 (590 Activities)

Discover Target: MAP3K1

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

IRAK1 Tchem Interleukin-1 receptor-associated kinase 1 (1749 Activities)

Discover Target: IRAK1

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

MAP3K20 Tchem Mixed lineage kinase 7 (1473 Activities)

Discover Target: MAP3K20

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

EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)

Discover Target: EPHA2

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

MAP4K5 Tchem Mitogen-activated protein kinase kinase kinase kinase 5 (1523 Activities)

Discover Target: MAP4K5

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

Homo sapiens (32628 Activities)

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

A-375 (9258 Activities)

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

HT-29 (80576 Activities)

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

SK-MEL-2 (46422 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

HCT-116 (91556 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

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

EPHB4 Tchem Ephrin type-B receptor 4 (3198 Activities)

Discover Target: EPHB4

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

MV4-11 (7307 Activities)

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

EIF2AK4 Tchem Eukaryotic translation initiation factor 2-alpha kinase 4 (471 Activities)

Discover Target: EIF2AK4

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

ARAF Tchem Serine/threonine-protein kinase A-Raf (405 Activities)

Discover Target: ARAF

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

MAPK13 Tchem MAP kinase p38 (1586 Activities)

Discover Target: MAPK13

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

MAPK8 Tchem c-Jun N-terminal kinase, JNK (688 Activities)

Discover Target: MAPK8

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

MAP2K2 Tclin Dual specificity mitogen-activated protein kinase kinase; MEK1/2 (426 Activities)

Discover Target: MAP2K2

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

KRAS Tclin GTPase KRas (1864 Activities)

Discover Target: KRAS

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

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

Rhesus monkey (3147 Activities)

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

MDCK (10148 Activities)

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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

• Molecular Weight: 424.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 424.239 Da
• Monoisotopic Mass: 424.239 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 599.000
• 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