NAV

Naquotinib

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

Identification

Generic Name
Naquotinib
DrugBank Accession Number
DB12036
Background

Naquotinib has been used in trials studying the treatment of Solid Tumors, Non-small Cell Lung Cancer, Non-Small-Cell Lung Cancer (NSCLC), Epidermal Growth Factor Receptor Mutations, and Epidermal Growth Factor Receptor (EGFR) Mutations, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 562.719
Monoisotopic: 562.337987244
Chemical Formula
C30H42N8O3
Synonyms
  • Naquotinib
External IDs
  • ASP-8273
  • ASP8273
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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
Not Available
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

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.
DrugInteraction
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interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Naquotinib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Naquotinib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Naquotinib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Naquotinib is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Naquotinib is combined with Bupivacaine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Naquotinib Mesylate12T09LV21O1448237-05-5ALDUQYYVQWGTMR-GJFSDDNBSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Phenylpiperidines
Direct Parent
Phenylpiperidines
Alternative Parents
Pyrazinecarboxamides / 2-heteroaryl carboxamides / Aniline and substituted anilines / N-acylpyrrolidines / Dialkylarylamines / Alkyl aryl ethers / Aminopiperidines / Aminopyrazines / N-methylpiperazines / Imidolactams
show 11 more
Substituents
1,4-diazinane / 2-heteroaryl carboxamide / 4-aminopiperidine / Acrylic acid or derivatives / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyrazine / Aniline or substituted anilines / Aromatic heteromonocyclic compound
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
47DD4548PB
CAS number
1448232-80-1
InChI Key
QKDCLUARMDUUKN-XMMPIXPASA-N
InChI
InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
IUPAC Name
6-ethyl-3-({4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}amino)-5-{[(3R)-1-(prop-2-enoyl)pyrrolidin-3-yl]oxy}pyrazine-2-carboxamide
SMILES
CCC1=C(O[C@@H]2CCN(C2)C(=O)C=C)N=C(NC2=CC=C(C=C2)N2CCC(CC2)N2CCN(C)CC2)C(=N1)C(N)=O

References

General References
Not Available
PubChem Compound
71667668
PubChem Substance
347828348
ChemSpider
44210447
BindingDB
170514
ChEMBL
CHEMBL3663929
ZINC
ZINC000205341959
PDBe Ligand
8RC
PDB Entries
5y9t / 7lg8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
2TerminatedTreatmentEGFR-TKI-naïve Patients With NSCLC Harboring EGFR Activating Mutations1
2WithdrawnTreatmentSubjects With NSCLC With an EGFR Activating Mutation1
1CompletedTreatmentEpidermal Growth Factor Receptor Mutations / Non-Small Cell Lung Cancer (NSCLC)1
1TerminatedTreatmentEpidermal Growth Factor Receptor (EGFR) Mutations / Non-Small Cell Lung Cancer (NSCLC)1

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 Solubility0.0688 mg/mLALOGPS
logP3.18ALOGPS
logP3.31Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.69Chemaxon
pKa (Strongest Basic)8.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area120.16 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity160.68 m3·mol-1Chemaxon
Polarizability63.57 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-08fs-0000190000-e8b9ee1daec092f8376a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000290000-0124282bebc2ff8e769a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kc-1100790000-d564e5946428bac55428
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fu-4000490000-42b1fa42eaa7f70563cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-044l-2200960000-2c23d26695aec97975be
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0lyt-7162940000-6550ba9ac1d4b578b71e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-222.16689
predicted
DeepCCS 1.0 (2019)
[M+H]+224.56242
predicted
DeepCCS 1.0 (2019)
[M+Na]+230.39662
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:13 / Updated at February 21, 2021 18:53