Identification
- Generic Name
- 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine
- DrugBank Accession Number
- DB07644
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine (DB07644)
- Weight
- Average: 314.77
Monoisotopic: 314.093438829 - Chemical Formula
- C16H15ClN4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism Um7GpppX diphosphatase 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Chlorobenzenes / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides show 1 more
- Substituents
- Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Ether show 15 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24778299
- PubChem Substance
- 99444115
- ChemSpider
- 23311139
- BindingDB
- 50232565
- ChEMBL
- CHEMBL253976
- ZINC
- ZINC000028971518
- PDBe Ligand
- DD3
- PDB Entries
- 3bla
Clinical Trials
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 0.0182 mg/mL ALOGPS logP 3.35 ALOGPS logP 3.63 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 16.54 Chemaxon pKa (Strongest Basic) 7.59 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 87.05 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 88.76 m3·mol-1 Chemaxon Polarizability 32.39 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 Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9546 Caco-2 permeable + 0.5325 P-glycoprotein substrate Non-substrate 0.6258 P-glycoprotein inhibitor I Non-inhibitor 0.8438 P-glycoprotein inhibitor II Non-inhibitor 0.6966 Renal organic cation transporter Non-inhibitor 0.799 CYP450 2C9 substrate Non-substrate 0.8362 CYP450 2D6 substrate Non-substrate 0.8342 CYP450 3A4 substrate Non-substrate 0.5869 CYP450 1A2 substrate Inhibitor 0.9368 CYP450 2C9 inhibitor Non-inhibitor 0.8063 CYP450 2D6 inhibitor Non-inhibitor 0.8859 CYP450 2C19 inhibitor Non-inhibitor 0.626 CYP450 3A4 inhibitor Non-inhibitor 0.7834 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5319 Ames test AMES toxic 0.5492 Carcinogenicity Non-carcinogens 0.9174 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2400 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7248 hERG inhibition (predictor II) Non-inhibitor 0.7706
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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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- 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
- 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