5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine
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Identification
- Generic Name
- 5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine
- DrugBank Accession Number
- DB02001
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 353.441
Monoisotopic: 353.131030945 - Chemical Formula
- C18H19N5OS
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase, mitochondrial Not Available Humans UDihydrofolate reductase Not Available Yeast - 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 phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxazinanes
- Sub Class
- Morpholines
- Direct Parent
- Phenylmorpholines
- Alternative Parents
- Quinazolinamines / Diarylthioethers / Thiophenol ethers / Dialkylarylamines / Aniline and substituted anilines / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Sulfenyl compounds / Oxacyclic compounds show 5 more
- Substituents
- Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Dialkyl ether / Dialkylarylamine / Diarylthioether show 23 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
- CZLWCJRHDBTCGQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
- IUPAC Name
- 5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine
- SMILES
- NC1=NC2=C(C(N)=N1)C(SC1=CC=C(C=C1)N1CCOCC1)=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3534
- PubChem Substance
- 46507893
- ChemSpider
- 3414
- BindingDB
- 18048
- ChEMBL
- CHEMBL328827
- ZINC
- ZINC000008642910
- PDBe Ligand
- TQ6
- PDB Entries
- 1ia4
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 0.0675 mg/mL ALOGPS logP 3.21 ALOGPS logP 3.12 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 16.67 Chemaxon pKa (Strongest Basic) 6.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.29 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 104.65 m3·mol-1 Chemaxon Polarizability 37.64 Å3 Chemaxon Number of Rings 4 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 + 0.9383 Caco-2 permeable - 0.5151 P-glycoprotein substrate Substrate 0.5442 P-glycoprotein inhibitor I Non-inhibitor 0.8342 P-glycoprotein inhibitor II Non-inhibitor 0.7504 Renal organic cation transporter Non-inhibitor 0.5386 CYP450 2C9 substrate Non-substrate 0.8655 CYP450 2D6 substrate Non-substrate 0.7088 CYP450 3A4 substrate Non-substrate 0.6657 CYP450 1A2 substrate Inhibitor 0.6611 CYP450 2C9 inhibitor Non-inhibitor 0.5735 CYP450 2D6 inhibitor Non-inhibitor 0.8679 CYP450 2C19 inhibitor Inhibitor 0.5533 CYP450 3A4 inhibitor Inhibitor 0.6169 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.665 Ames test Non AMES toxic 0.5124 Carcinogenicity Non-carcinogens 0.8932 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3875 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7462 hERG inhibition (predictor II) Inhibitor 0.6797
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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1. DetailsDihydrofolate reductase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Contributes to the de novo mitochondrial thymidylate biosynthesis pathway. Required to prevent uracil accumulation in mtDNA. Binds its own mRNA and that of DHFR.
- Gene Name
- DHFRL1
- Uniprot ID
- Q86XF0
- Uniprot Name
- Dihydrofolate reductase, mitochondrial
- Molecular Weight
- 21619.88 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]
2. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name
- DFR1
- Uniprot ID
- P22906
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 22138.295 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52