Identification
- Generic Name
- N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
- DrugBank Accession Number
- DB08479
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide (DB08479)
- Weight
- Average: 237.2584
Monoisotopic: 237.122574749 - Chemical Formula
- C10H15N5O2
- 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 UThymidylate synthase 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 dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Methoxybenzenes
- Direct Parent
- Dimethoxybenzenes
- Alternative Parents
- Methoxyanilines / Phenoxy compounds / Anisoles / Biguanides / Alkyl aryl ethers / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Organopnictogen compounds / Imines / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Biguanide / Carboximidamide / Dimethoxybenzene / Ether / Guanidine / Hydrocarbon derivative / Imine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 524055-74-1
- InChI Key
- VQKIGKHIRBCYNE-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
- IUPAC Name
- 1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide
- SMILES
- COC1=CC(OC)=CC(NC(=N)NC(N)=N)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2730282
- PubChem Substance
- 99444950
- ChemSpider
- 2012213
- ChEMBL
- CHEMBL1235693
- ZINC
- ZINC000015924296
- PDBe Ligand
- RJ6
- PDB Entries
- 3dg8
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 0.137 mg/mL ALOGPS logP -0.15 ALOGPS logP 0.41 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 19.15 Chemaxon pKa (Strongest Basic) 9.96 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 116.24 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 85.83 m3·mol-1 Chemaxon Polarizability 24.6 Å3 Chemaxon Number of Rings 1 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 + 0.9672 Blood Brain Barrier + 0.6873 Caco-2 permeable - 0.5709 P-glycoprotein substrate Non-substrate 0.7172 P-glycoprotein inhibitor I Non-inhibitor 0.9099 P-glycoprotein inhibitor II Non-inhibitor 0.911 Renal organic cation transporter Non-inhibitor 0.7373 CYP450 2C9 substrate Non-substrate 0.7745 CYP450 2D6 substrate Non-substrate 0.7377 CYP450 3A4 substrate Non-substrate 0.6401 CYP450 1A2 substrate Inhibitor 0.7562 CYP450 2C9 inhibitor Non-inhibitor 0.9102 CYP450 2D6 inhibitor Non-inhibitor 0.91 CYP450 2C19 inhibitor Non-inhibitor 0.8787 CYP450 3A4 inhibitor Non-inhibitor 0.5843 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8806 Ames test AMES toxic 0.6155 Carcinogenicity Non-carcinogens 0.7826 Biodegradation Not ready biodegradable 0.9299 Rat acute toxicity 2.2313 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8881 hERG inhibition (predictor II) Non-inhibitor 0.9397
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
- Thymidylate synthase activity
- Specific Function
- Contributes to the de novo mitochondrial thymidylate biosynthesis pathway.
- Gene Name
- TYMS
- Uniprot ID
- P04818
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 35715.65 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 21:32 / Updated at June 12, 2020 16:52