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

Identification

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Name
AV-412
Accession Number
DB06021
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Z541VW0W40
CAS number
451493-31-5
Weight
Average: 851.41
Monoisotopic: 850.238546
Chemical Formula
C41H44ClFN6O7S2
InChI Key
GTWJVFFZCKODEV-UHFFFAOYSA-N
InChI
InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)
IUPAC Name
bis(4-methylbenzene-1-sulfonic acid); N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.CC1=CC=C(C=C1)S(O)(=O)=O.CN1CCN(CC1)C(C)(C)C#CC1=C(NC(=O)C=C)C=C2C(NC3=CC=C(F)C(Cl)=C3)=NC=NC2=C1

Pharmacology

Indication

Investigated for use/treatment in cancer/tumors (unspecified).

Pharmacodynamics
Not Available
Mechanism of action

AV-412 shows potent inhibition of the EGFR L858R mutations and, in two well-established animal models, demonstrated dose-dependant tumor regression in both small and large lung tumors and complete regression of lung tumors at a dose where erlotinib is inactive. AV-412's mechanism of action has the potential to benefit patients with Non-Small Cell Lung Cancer, Metastatic Breast Cancer, Pancreatic Cancer, Head & Neck Cancer and Hormone Refractory Prostate Cancer.

TargetActionsOrganism
UEpidermal growth factor receptorNot AvailableHumans
UReceptor tyrosine-protein kinase erbB-2Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
9875421

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Advanced / Refractory Cancer1
1TerminatedTreatmentTumors1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00607 mg/mLALOGPS
logP4.29ALOGPS
logP5.16ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.25ChemAxon
pKa (Strongest Basic)7.65ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.39 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity141.41 m3·mol-1ChemAxon
Polarizability54.42 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazanaphthalenes
Sub Class
Benzodiazines
Direct Parent
Quinazolinamines
Alternative Parents
p-Methylbenzenesulfonates / Tosyl compounds / Benzenesulfonyl compounds / 1-sulfo,2-unsubstituted aromatic compounds / Aniline and substituted anilines / N-arylamides / Chlorobenzenes / Fluorobenzenes / Aminopyrimidines and derivatives / N-methylpiperazines
show 16 more
Substituents
Quinazolinamine / P-methylbenzenesulfonate / Benzenesulfonate / Tosyl compound / Arylsulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Benzenesulfonyl group / N-arylamide / Aniline or substituted anilines / Aminopyrimidine
show 41 more
Molecular Framework
Not Available
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Receptor tyrosine kinase binding ligands of the EGF family and activating several signaling cascades to convert extracellular cues into appropriate cellular responses. Known ligands include EGF, TG...
Gene Name
EGFR
Uniprot ID
P00533
Uniprot Name
Epidermal growth factor receptor
Molecular Weight
134276.185 Da
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transmembrane signaling receptor activity
Specific Function
Protein tyrosine kinase that is part of several cell surface receptor complexes, but that apparently needs a coreceptor for ligand binding. Essential component of a neuregulin-receptor complex, alt...
Gene Name
ERBB2
Uniprot ID
P04626
Uniprot Name
Receptor tyrosine-protein kinase erbB-2
Molecular Weight
137909.27 Da

Drug created on November 18, 2007 11:29 / Updated on September 02, 2019 18:16