NAV

N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide

Identification

Generic Name
N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide
DrugBank Accession Number
DB08479
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 237.2584
Monoisotopic: 237.122574749
Chemical Formula
C10H15N5O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableHumans
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
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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
PubChem Compound
2730282
PubChem Substance
99444950
ChemSpider
2012213
ChEMBL
CHEMBL1235693
ZINC
ZINC000015924296
PDBe Ligand
RJ6
PDB Entries
3dg8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.137 mg/mLALOGPS
logP-0.15ALOGPS
logP0.41Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)19.15Chemaxon
pKa (Strongest Basic)9.96Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area116.24 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity85.83 m3·mol-1Chemaxon
Polarizability24.6 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9672
Blood Brain Barrier+0.6873
Caco-2 permeable-0.5709
P-glycoprotein substrateNon-substrate0.7172
P-glycoprotein inhibitor INon-inhibitor0.9099
P-glycoprotein inhibitor IINon-inhibitor0.911
Renal organic cation transporterNon-inhibitor0.7373
CYP450 2C9 substrateNon-substrate0.7745
CYP450 2D6 substrateNon-substrate0.7377
CYP450 3A4 substrateNon-substrate0.6401
CYP450 1A2 substrateInhibitor0.7562
CYP450 2C9 inhibitorNon-inhibitor0.9102
CYP450 2D6 inhibitorNon-inhibitor0.91
CYP450 2C19 inhibitorNon-inhibitor0.8787
CYP450 3A4 inhibitorNon-inhibitor0.5843
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8806
Ames testAMES toxic0.6155
CarcinogenicityNon-carcinogens0.7826
BiodegradationNot ready biodegradable0.9299
Rat acute toxicity2.2313 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8881
hERG inhibition (predictor II)Non-inhibitor0.9397
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f76-7940000000-4b40682e5ea0cd32e51b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1190000000-2bc222762b3b04a2b585
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-2900000000-1d0f53cc3db62e9bed6a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c9379d3e79ce58b4ede7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-5910000000-d9775a39574220d66e16
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-1387e7428c02751529ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-63f63b6de054d1c895ac
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.9326
predicted
DeepCCS 1.0 (2019)
[M+H]+160.29062
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.38387
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate synthase
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
  1. 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