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NVP-LEQ-506

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
NVP-LEQ-506
DrugBank Accession Number
DB12857
Background

LEQ506 has been used in trials studying the treatment of Advanced Solid Tumors, Recurrent or Refractory Medulloblastoma, and Locally Advanced or Metastatic Basal Cell Carcinoma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 432.572
Monoisotopic: 432.263759674
Chemical Formula
C25H32N6O
Synonyms
Not Available
External IDs
  • LEQ-506
  • LEQ506
  • NVP-LEQ506
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AProtein smoothened
inhibitor
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Dialkylarylamines / Aminopyridazines / Aminopyrazines / Imidolactams / Benzene and substituted derivatives / Tertiary alcohols / Heteroaromatic compounds / Azacyclic compounds / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Amine / Aminopyrazine / Aminopyridazine / Aromatic alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6SJX1T5HJD
CAS number
1204975-42-7
InChI Key
POERAARDVFVDLO-QGZVFWFLSA-N
InChI
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
IUPAC Name
2-{5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl}propan-2-ol
SMILES
C[C@@H]1CN(CCN1C1=CN=C(C=N1)C(C)(C)O)C1=NN=C(CC2=CC=CC=C2)C(C)=C1C

References

General References
Not Available
PubChem Compound
45100669
PubChem Substance
347829016
ChemSpider
34222891
ChEMBL
CHEMBL3133037

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1CompletedTreatmentAdvanced Solid Tumors / Locally Advanced or Metastatic Basal Cell Carcinoma / Recurrent or Refractory Medulloblastoma1somestatusstop reasonjust information to hide

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0331 mg/mLALOGPS
logP3.54ALOGPS
logP4.1Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.84Chemaxon
pKa (Strongest Basic)5.02Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area78.27 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity130.37 m3·mol-1Chemaxon
Polarizability49.55 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-0a11d9912490a2b3b461
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-a96d032cfe25363685dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0002900000-d5e3ba2b57e5f47f1f7f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-0017900000-3c1cb6b830d1313f9095
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v5a-0219600000-1ea83dc25ebb6271a36d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02u0-0879400000-ed4d88bf96dbeba9a8f1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.2683
predicted
DeepCCS 1.0 (2019)
[M+H]+198.66386
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.61827
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Protein smoothened
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
G protein-coupled receptor which associates with the patched protein (PTCH) to transduce hedgehog protein signaling. Binding of sonic hedgehog (SHH) to its receptor patched prevents inhibition of smoothened (SMO) by patched. When active, SMO binds to and sequesters protein kinase A catalytic subunit PRKACA at the cell membrane, preventing PRKACA-mediated phosphorylation of GLI transcription factors which releases the GLI proteins from PRKACA-mediated inhibition and allows for transcriptional activation of hedgehog pathway target genes (By similarity). Required for the accumulation of KIF7, GLI2 and GLI3 in the cilia (PubMed:19592253). Interacts with DLG5 at the ciliary base to induce the accumulation of KIF7 and GLI2 at the ciliary tip for GLI2 activation (By similarity)
Specific Function
cAMP-dependent protein kinase inhibitor activity
Gene Name
SMO
Uniprot ID
Q99835
Uniprot Name
Protein smoothened
Molecular Weight
86395.95 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 21, 2016 00:46 / Updated at August 27, 2024 19:16