NAV
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AV-412

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
AV-412
DrugBank Accession Number
DB06021
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 851.41
Monoisotopic: 850.238546
Chemical Formula
C41H44ClFN6O7S2
Synonyms
Not Available
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Pharmacology

Indication

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

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Contraindications & Blackbox Warnings
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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

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.
DrugInteraction
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AmbroxolThe risk or severity of methemoglobinemia can be increased when AV-412 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when AV-412 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when AV-412 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when AV-412 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when AV-412 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
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Substituents
1,4-diazinane / 1-sulfo,2-unsubstituted aromatic compound / Acrylic acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride
show 41 more
Molecular Framework
Not Available
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z541VW0W40
CAS number
451493-31-5
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

References

General References
Not Available
ChemSpider
9875421

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1CompletedTreatmentAdvanced Malignant Neoplasm / Refractory Cancer1somestatusstop reasonjust information to hide
1TerminatedTreatmentTumor1somestatusstop reasonjust information to hide

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
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-270.98917
predicted
DeepCCS 1.0 (2019)
[M+H]+272.88455
predicted
DeepCCS 1.0 (2019)
[M+Na]+279.0394
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Epidermal growth factor receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor tyrosine kinase binding ligands of the EGF family and activating several signaling cascades to convert extracellular cues into appropriate cellular responses (PubMed:10805725, PubMed:27153536, PubMed:2790960, PubMed:35538033). Known ligands include EGF, TGFA/TGF-alpha, AREG, epigen/EPGN, BTC/betacellulin, epiregulin/EREG and HBEGF/heparin-binding EGF (PubMed:12297049, PubMed:15611079, PubMed:17909029, PubMed:20837704, PubMed:27153536, PubMed:2790960, PubMed:7679104, PubMed:8144591, PubMed:9419975). Ligand binding triggers receptor homo- and/or heterodimerization and autophosphorylation on key cytoplasmic residues. The phosphorylated receptor recruits adapter proteins like GRB2 which in turn activates complex downstream signaling cascades. Activates at least 4 major downstream signaling cascades including the RAS-RAF-MEK-ERK, PI3 kinase-AKT, PLCgamma-PKC and STATs modules (PubMed:27153536). May also activate the NF-kappa-B signaling cascade (PubMed:11116146). Also directly phosphorylates other proteins like RGS16, activating its GTPase activity and probably coupling the EGF receptor signaling to the G protein-coupled receptor signaling (PubMed:11602604). Also phosphorylates MUC1 and increases its interaction with SRC and CTNNB1/beta-catenin (PubMed:11483589). Positively regulates cell migration via interaction with CCDC88A/GIV which retains EGFR at the cell membrane following ligand stimulation, promoting EGFR signaling which triggers cell migration (PubMed:20462955). Plays a role in enhancing learning and memory performance (By similarity). Plays a role in mammalian pain signaling (long-lasting hypersensitivity) (By similarity)
Specific Function
actin filament binding
Gene Name
EGFR
Uniprot ID
P00533
Uniprot Name
Epidermal growth factor receptor
Molecular Weight
134276.185 Da
Details2. Receptor tyrosine-protein kinase erbB-2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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, although neuregulins do not interact with it alone. GP30 is a potential ligand for this receptor. Regulates outgrowth and stabilization of peripheral microtubules (MTs). Upon ERBB2 activation, the MEMO1-RHOA-DIAPH1 signaling pathway elicits the phosphorylation and thus the inhibition of GSK3B at cell membrane. This prevents the phosphorylation of APC and CLASP2, allowing its association with the cell membrane. In turn, membrane-bound APC allows the localization of MACF1 to the cell membrane, which is required for microtubule capture and stabilization
Specific Function
ATP binding
Gene Name
ERBB2
Uniprot ID
P04626
Uniprot Name
Receptor tyrosine-protein kinase erbB-2
Molecular Weight
137909.27 Da

Drug created at November 18, 2007 18:29 / Updated at June 12, 2020 16:52