NAV

PD-168393

Identification

Generic Name
PD-168393
DrugBank Accession Number
DB07662
Background

PD-168393 is an epidermal growth factor receptor inhibitor.

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 369.215
Monoisotopic: 368.027273705
Chemical Formula
C17H13BrN4O
Synonyms
  • 4-[(3-bromophenyl)amino]-6-acrylamidoquinazoline
External IDs
  • PD 168393
  • PD-168393
  • PD168393

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UProto-oncogene tyrosine-protein kinase Src Not Available Humans
UEpidermal growth factor receptor Not Available 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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided byClassyfire
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
Aniline and substituted anilines/N-arylamides/Aminopyrimidines and derivatives/溴苯s/Aryl bromides/Imidolactams/Acrylic acids and derivatives/Heteroaromatic compounds/Amino acids and derivatives/Secondary carboxylic acid amides
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Substituents
Acrylic acid or derivatives/Amine/Amino acid or derivatives/Aminopyrimidine/Aniline or substituted anilines/Aromatic heteropolycyclic compound/Aryl bromide/Aryl halide/Azacycle/苯环型的
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3R996Y9T0I
CAS number
194423-15-9
InChI Key
HTUBKQUPEREOGA-UHFFFAOYSA-N
InChI
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
IUPAC Name
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
SMILES
BrC1=CC(NC2=C3C=C(NC(=O)C=C)C=CC3=NC=N2)=CC=C1

References

一般引用
Not Available
PubChem Compound
4708
PubChem Substance
99444133
ChemSpider
4546
BindingDB
4567
ChEBI
131504
ChEMBL
CHEMBL285063
ZINC
ZINC000001488208
PDBe Ligand
DJK
PDB Entries
2hwp/2j5f/3lok/4lqm

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count

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
Property Value Source
Water Solubility 0.00807 mg/mL ALOGPS
logP 3.49 ALOGPS
logP 4.22 Chemaxon
logS -4.7 ALOGPS
pKa (Strongest Acidic) 14.42 Chemaxon
pKa (Strongest Basic) 3.98 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 4 Chemaxon
Hydrogen Donor Count 2 Chemaxon
Polar Surface Area 66.91 Å2 Chemaxon
Rotatable Bond Count 4 Chemaxon
Refractivity 94.73 m3·mol-1 Chemaxon
Polarizability 34.87 Å3 Chemaxon
Number of Rings 3 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like规则 No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.9791
Blood Brain Barrier + 0.9818
Caco-2 permeable + 0.5204
P-glycoprotein substrate Non-substrate 0.7039
P-glycoprotein inhibitor I Inhibitor 0.5
P-glycoprotein inhibitor II Non-inhibitor 0.6422
Renal organic cation transporter Non-inhibitor 0.8481
CYP450 2C9 substrate Non-substrate 0.8668
CYP450 2D6 substrate Non-substrate 0.8536
CYP450 3A4 substrate Non-substrate 0.5803
CYP450 1A2 substrate Inhibitor 0.8154
CYP450 2C9 inhibitor Inhibitor 0.5771
CYP450 2D6 inhibitor Non-inhibitor 0.7707
CYP450 2C19 inhibitor Inhibitor 0.7681
CYP450 3A4 inhibitor Inhibitor 0.6548
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8992
Ames test Non AMES toxic 0.5068
Carcinogenicity Non-carcinogens 0.8851
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.5158 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9886
hERG inhibition (predictor II) Non-inhibitor 0.8325
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.Proto-oncogene tyrosine-protein kinase Src
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
分子量
59834.295 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details 2.Epidermal growth factor receptor
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
分子量
134276.185 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52