Identification
- Generic Name
- 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE
- DrugBank Accession Number
- DB08203
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (DB08203)
- Weight
- Average: 301.3437
Monoisotopic: 301.153874877 - Chemical Formula
- C15H19N5O2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase, mitochondrial 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.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
- N-alkylindoles / Indoles / Aminopyrimidines and derivatives / Substituted pyrroles / Imidolactams / Benzenoids / Heteroaromatic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines show 2 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam show 13 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
- MQTGHZCEDQNMOZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
- IUPAC Name
- 7-(1,3-dimethoxypropan-2-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
- SMILES
- COCC(COC)N1C=CC2=C1C=CC1=NC(N)=NC(N)=C21
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447099
- PubChem Substance
- 99444674
- ChemSpider
- 394285
- ZINC
- ZINC000002047733
- PDBe Ligand
- MQU
- PDB Entries
- 1m7a
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 0.546 mg/mL ALOGPS logP 1.25 ALOGPS logP 1.33 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 16.77 Chemaxon pKa (Strongest Basic) 5.98 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 101.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 86.2 m3·mol-1 Chemaxon Polarizability 32.48 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 + 0.9505 Caco-2 permeable - 0.5242 P-glycoprotein substrate Substrate 0.5644 P-glycoprotein inhibitor I Non-inhibitor 0.7875 P-glycoprotein inhibitor II Inhibitor 0.7133 Renal organic cation transporter Non-inhibitor 0.5678 CYP450 2C9 substrate Non-substrate 0.8766 CYP450 2D6 substrate Non-substrate 0.8344 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.6935 CYP450 2C9 inhibitor Non-inhibitor 0.7645 CYP450 2D6 inhibitor Inhibitor 0.5688 CYP450 2C19 inhibitor Non-inhibitor 0.7221 CYP450 3A4 inhibitor Inhibitor 0.7024 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5432 Ames test AMES toxic 0.5163 Carcinogenicity Non-carcinogens 0.9155 Biodegradation Not ready biodegradable 0.9701 Rat acute toxicity 2.6280 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7465 hERG inhibition (predictor II) Non-inhibitor 0.5383
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
- 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]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52