LY2940680 - Moligand™, ≥99% , Smoothened homolog antagonist, CAS No.1258861-20-9, Smoothened homolog antagonist

CAS: 1258861-20-9 Cat. No.: L125247 Molecular Weight: 512.5 EC Number: 806-539-5

GRADE & PURITY Moligand™, ≥99%

Synonyms

CCG-269788 | BCP9000881 | DTXSID50154986 | Taladegib (LY2940680) | EX-A156 | LY 2940680 | NCGC00263170-06 | J-515412 | 1258861-20-9 | DB12550 | UNII-QY8BWX1LJ5 | 1KS | IEISBKIVLDXSMZ-UHFFFAOYSA-N | MFCD21609264 | R06AD04 | Taladegib | HMS2230I06 | LY29406

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

LY2940680 binds to the Smoothened (Smo) receptor and potently inhibits Hedgehog (Hh) signaling. Phase 1/2.

Specifications

Synonyms

CCG-269788 | BCP9000881 | DTXSID50154986 | Taladegib (LY2940680) | EX-A156 | LY 2940680 | NCGC00263170-06 | J-515412 | 1258861-20-9 | DB12550 | UNII-QY8BWX1LJ5 | 1KS | IEISBKIVLDXSMZ-UHFFFAOYSA-N | MFCD21609264 | R06AD04 | Taladegib | HMS2230I06 | LY29406

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Potent Hedgehog signaling pathway inhibitor. Smoothened antagonist. Inhibits growth of cancer cell lines containing a disease-relevant\xa0Smoothened gene mutation. Has anti-tumor activity in animal models.

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

ANTAGONIST

Mechanism of action

Smoothened homolog antagonist

Note

Toxic, refer to SDS for further information . Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Product Properties

• ALogP: 4.3

Names and Identifiers

• Canonical Smiles: CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
• IUPAC Name: 4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
• InChIKey: SZBGQDXLNMELTB-UHFFFAOYSA-N
• INCHI: 1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
• Isomeric SMILES: CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
• Molecular Weight: 512.5
• Reaxy-Rn: 20922603
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20922603&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalazines
• Alternative Parents: Trifluoromethylbenzenes 4-halobenzoic acids and derivatives Benzamides Dialkylarylamines Benzoyl derivatives Aminopyridazines Fluorobenzenes Piperidines Aryl fluorides Imidolactams Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Phthalazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - Aminopyridazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Piperidine - Pyridazine - Benzenoid - Tertiary carboxylic acid amide - Pyrazole - Azole - Heteroaromatic compound - Carboxamide group - Azacycle - Carboxylic acid derivative - Alkyl halide - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Organofluoride - Alkyl fluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazines. These are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
• 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)

SMO Tclin Smoothened homolog (2 Activities)

Discover Target: SMO

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

A2058 (690 Activities)

Explore this target

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

Daoy (570 Activities)

Explore this target

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

SMO Tclin Smoothened homolog (1371 Activities)

Discover Target: SMO

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

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: DMSO 0.66 mg/mL (1.28 mM); Water <1 mg/mL (<1 mM); Ethanol 2 mg/mL (3.9 mM)
• Molecular Weight: 512.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 512.195 Da
• Monoisotopic Mass: 512.195 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 794.000
• 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