5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine
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Identification
- Generic Name
- 5-[(4-Methylphenyl)Sulfanyl]-2,4-Quinazolinediamine
- DrugBank Accession Number
- DB04306
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 282.363
Monoisotopic: 282.093917158 - Chemical Formula
- C15H14N4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APeptide deformylase, mitochondrial inhibitorHumans UDihydrofolate reductase 2, 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 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
- Diarylthioethers / Thiophenol ethers / Toluenes / Aminopyrimidines and derivatives / Imidolactams / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Diarylthioether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 12 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
- UOJFGEAPSYQDIP-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
- IUPAC Name
- 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine
- SMILES
- CC1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446245
- PubChem Substance
- 46504871
- ChemSpider
- 393654
- BindingDB
- 18046
- ChEMBL
- CHEMBL83547
- ZINC
- ZINC000000172633
- PDBe Ligand
- TQ4
- PDB Entries
- 1ia2
Clinical Trials
- Clinical Trials
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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 0.01 mg/mL ALOGPS logP 2.94 ALOGPS logP 3.74 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 16.67 Chemaxon pKa (Strongest Basic) 6.59 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.82 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 86.19 m3·mol-1 Chemaxon Polarizability 30.17 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 + 0.9948 Blood Brain Barrier + 0.9254 Caco-2 permeable + 0.5613 P-glycoprotein substrate Non-substrate 0.6828 P-glycoprotein inhibitor I Non-inhibitor 0.8931 P-glycoprotein inhibitor II Non-inhibitor 0.8293 Renal organic cation transporter Non-inhibitor 0.8211 CYP450 2C9 substrate Non-substrate 0.8058 CYP450 2D6 substrate Non-substrate 0.8284 CYP450 3A4 substrate Non-substrate 0.7663 CYP450 1A2 substrate Inhibitor 0.9511 CYP450 2C9 inhibitor Non-inhibitor 0.7469 CYP450 2D6 inhibitor Non-inhibitor 0.9286 CYP450 2C19 inhibitor Inhibitor 0.5371 CYP450 3A4 inhibitor Non-inhibitor 0.8465 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5596 Ames test Non AMES toxic 0.6413 Carcinogenicity Non-carcinogens 0.9263 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1551 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9786 hERG inhibition (predictor II) Non-inhibitor 0.7843
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-1390000000-8f46b4548e1338989189 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-bddd031037e3f3942675 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-ad9c97ce59ed70876e1a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1090000000-579e667f2b3e01c11159 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-e946d9bac0eb76bff7c8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01di-4290000000-58a9dc53b07fafbda40d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06du-4930000000-83696cf45974efd7018d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.5665496 predictedDarkChem Lite v0.1.0 [M-H]- 165.43922 predictedDeepCCS 1.0 (2019) [M+H]+ 172.9175496 predictedDarkChem Lite v0.1.0 [M+H]+ 167.79721 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.5890496 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.89037 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPeptide deformylase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins
- Specific Function
- metal ion binding
- Gene Name
- Uniprot ID
- Q9HBH1
- Uniprot Name
- Peptide deformylase, mitochondrial
- Molecular Weight
- 27013.25 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsDihydrofolate reductase 2, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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
- Specific Function
- dihydrofolate reductase activity
- Gene Name
- DHFR2
- Uniprot ID
- Q86XF0
- Uniprot Name
- Dihydrofolate reductase 2, 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]
3. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Specific Function
- dihydrofolate reductase activity
- 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 August 26, 2024 19:22