NAV

{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol

Identification

Generic Name
{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol
DrugBank Accession Number
DB02848
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 422.5
Monoisotopic: 422.14126128
Chemical Formula
C22H22N4O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFructose-1,6-bisphosphatase 1Not 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

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 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 / Aminopyrimidines and derivatives / Alkyl aryl ethers / 2,4-disubstituted thiazoles / Imidolactams / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Primary alcohols / Organopnictogen compounds
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Substituents
2,4-disubstituted 1,3-thiazole / Alcohol / Alkyl aryl ether / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZJESXGUODSBHSK-UHFFFAOYSA-N
InChI
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
IUPAC Name
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol
SMILES
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1

References

General References
Not Available
PubChem Compound
5740
PubChem Substance
46505789
ChemSpider
5538
BindingDB
50117957
ChEMBL
CHEMBL123678
ZINC
ZINC000002047838
PDBe Ligand
PFE
PDB Entries
1kz8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00312 mg/mLALOGPS
logP4.37ALOGPS
logP3.86Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.63Chemaxon
pKa (Strongest Basic)4.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.39 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity116.14 m3·mol-1Chemaxon
Polarizability46.55 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9941
Blood Brain Barrier+0.5
Caco-2 permeable-0.5922
P-glycoprotein substrateSubstrate0.5333
P-glycoprotein inhibitor INon-inhibitor0.8391
P-glycoprotein inhibitor IINon-inhibitor0.5243
Renal organic cation transporterNon-inhibitor0.8132
CYP450 2C9 substrateNon-substrate0.7325
CYP450 2D6 substrateNon-substrate0.788
CYP450 3A4 substrateNon-substrate0.5917
CYP450 1A2 substrateInhibitor0.7812
CYP450 2C9 inhibitorInhibitor0.7925
CYP450 2D6 inhibitorNon-inhibitor0.6198
CYP450 2C19 inhibitorInhibitor0.8124
CYP450 3A4 inhibitorInhibitor0.8319
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9461
Ames testAMES toxic0.5873
CarcinogenicityNon-carcinogens0.829
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.3582 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9808
hERG inhibition (predictor II)Non-inhibitor0.5778
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-4e67bfa2673f632cc491
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-046u-0009200000-decd27500051fb0edb56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0002900000-5e6ce7e9f30169f59f72
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-0009100000-ab58746b3cb78b8cdbfe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fur-0029100000-c7e5311d4238df10b749
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xs-0009000000-1f4965ac8a1d149def01
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]-201.7671
predicted
DeepCCS 1.0 (2019)
[M+H]+204.1251
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.92513
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fructose-1,6-bisphosphatase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Monosaccharide binding
Specific Function
Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating gl...
Gene Name
FBP1
Uniprot ID
P09467
Uniprot Name
Fructose-1,6-bisphosphatase 1
Molecular Weight
36842.145 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52