5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

Identification

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Name
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
Accession Number
DB07644
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 314.77
Monoisotopic: 314.093438829
Chemical Formula
C16H15ClN4O
InChI Key
IDHINEMSCUFEIP-VIFPVBQESA-N
InChI
InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
IUPAC Name
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
SMILES
[H][C@@](C)(OC1=C2C(N)=NC(N)=NC2=CC=C1)C1=CC(Cl)=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
Um7GpppX diphosphataseNot 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24778299
PubChem Substance
99444115
ChemSpider
23311139
BindingDB
50232565
ChEMBL
CHEMBL253976
HET
DD3
PDB Entries
3bla

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0182 mg/mLALOGPS
logP3.35ALOGPS
logP3.63ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)16.54ChemAxon
pKa (Strongest Basic)7.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.05 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity88.76 m3·mol-1ChemAxon
Polarizability32.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9546
Caco-2 permeable+0.5325
P-glycoprotein substrateNon-substrate0.6258
P-glycoprotein inhibitor INon-inhibitor0.8438
P-glycoprotein inhibitor IINon-inhibitor0.6966
Renal organic cation transporterNon-inhibitor0.799
CYP450 2C9 substrateNon-substrate0.8362
CYP450 2D6 substrateNon-substrate0.8342
CYP450 3A4 substrateNon-substrate0.5869
CYP450 1A2 substrateInhibitor0.9368
CYP450 2C9 inhibitorNon-inhibitor0.8063
CYP450 2D6 inhibitorNon-inhibitor0.8859
CYP450 2C19 inhibitorNon-inhibitor0.626
CYP450 3A4 inhibitorNon-inhibitor0.7834
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5319
Ames testAMES toxic0.5492
CarcinogenicityNon-carcinogens0.9174
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2400 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7248
hERG inhibition (predictor II)Non-inhibitor0.7706
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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
Chlorobenzenes / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides
show 1 more
Substituents
Quinazolinamine / Alkyl aryl ether / Aminopyrimidine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Pyrimidine / Benzenoid
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Rna 7-methylguanosine cap binding
Specific Function
Decapping scavenger enzyme that catalyzes the cleavage of a residual cap structure following the degradation of mRNAs by the 3'->5' exosome-mediated mRNA decay pathway. Hydrolyzes cap analog struct...
Gene Name
DCPS
Uniprot ID
Q96C86
Uniprot Name
m7GpppX diphosphatase
Molecular Weight
38608.45 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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on August 02, 2019 08:10