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MedKoo CAT#: 205515

CAS#: 1057677-92-5 (free base)

Description: LEQ506, also known as NPV-LEQ506, is an orally bioavailable small-molecule Smoothened (Smo) antagonist with potential antineoplastic activity. Smoothened antagonist LEQ506 selectively binds to the Hedgehog (Hh)-ligand cell surface receptor Smo, which may result in the suppression of the Hh signaling pathway, thereby inhibiting tumor cell growth.

Chemical Structure

CAS# 1057677-92-5 (free base)

Theoretical Analysis

MedKoo Cat#: 205515
Name: LEQ-506
CAS#: 1057677-92-5 (free base)
Chemical Formula: C25H32N6O
Exact Mass: 432.26
Molecular Weight: 432.560
Elemental Analysis: C, 69.42; H, 7.46; N, 19.43; O, 3.70

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Related CAS #: 1057677-92-5 (free base)    

Synonym: LEQ506; LEQ-506; LEQ 506; NPVLEQ 506; NPVLEQ-506; NPV LEQ506; NPV-LEQ-506

IUPAC/Chemical Name: (R)-2-(5-(4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl)pyrazin-2-yl)propan-2-ol


InChi Code: InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1

SMILES Code: OC(C)(C)C1=NC=C(N2[C@H](C)CN(C3=NN=C(CC4=CC=CC=C4)C(C)=C3C)CC2)N=C1

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO, not in water

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:  The Hh signaling pathway plays an important role in cellular growth, differentiation, and repair. Dysregulated activation of Hh pathway signaling and uncontrolled cellular proliferation, as is observed in a variety of cancers, may be associated with mutations in the Hh-ligand cell surface receptor Smo.  

Biological target:
In vitro activity:
In vivo activity:

Preparing Stock Solutions

The following data is based on the product molecular weight 432.56 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol:
In vitro protocol:
In vivo protocol:

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 1: Peukert S, He F, Dai M, Zhang R, Sun Y, Miller-Moslin K, McEwan M, Lagu B, Wang K, Yusuff N, Bourret A, Ramamurthy A, Maniara W, Amaral A, Vattay A, Wang A, Guo R, Yuan J, Green J, Williams J, Buonamici S, Kelleher JF 3rd, Dorsch M. Discovery of NVP-LEQ506, a second-generation inhibitor of smoothened. ChemMedChem. 2013 Aug;8(8):1261-5. doi: 10.1002/cmdc.201300217. Epub 2013 Jul 2.  PubMed PMID: 23821351.
  2: Tang JY, Marghoob AA. Emerging treatments and signaling pathway inhibitors. Semin Cutan Med Surg. 2011 Dec;30(4 Suppl):S14-8. doi: 10.1016/j.sder.2011.11.002. Review. PubMed PMID: 22177102.