NAV

N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

Identification

Generic Name
N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
DrugBank Accession Number
DB08331
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 331.3745
Monoisotopic: 331.154543579
Chemical Formula
C18H17N7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableMoMLV
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 aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Aminoimidazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amine / Aminoimidazole / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JHMXUERQMCJRHG-UHFFFAOYSA-N
InChI
InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
IUPAC Name
N1-(1H-imidazol-2-yl)-N4-{4-[(1H-imidazol-2-yl)amino]phenyl}benzene-1,4-diamine
SMILES
N(C1=NC=CN1)C1=CC=C(NC2=CC=C(NC3=NC=CN3)C=C2)C=C1

References

General References
Not Available
PubChem Compound
11370952
PubChem Substance
99444802
ChemSpider
9545869
ChEMBL
CHEMBL74371
ZINC
ZINC000026392682

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 Solubility0.0135 mg/mLALOGPS
logP4.08ALOGPS
logP3.42Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.89Chemaxon
pKa (Strongest Basic)8.94Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area93.45 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity96.37 m3·mol-1Chemaxon
Polarizability36.03 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9863
Blood Brain Barrier+0.9429
Caco-2 permeable+0.5462
P-glycoprotein substrateNon-substrate0.6866
P-glycoprotein inhibitor INon-inhibitor0.896
P-glycoprotein inhibitor IINon-inhibitor0.8016
Renal organic cation transporterNon-inhibitor0.6752
CYP450 2C9 substrateNon-substrate0.8236
CYP450 2D6 substrateNon-substrate0.8235
CYP450 3A4 substrateNon-substrate0.8097
CYP450 1A2 substrateNon-inhibitor0.7684
CYP450 2C9 inhibitorNon-inhibitor0.7486
CYP450 2D6 inhibitorNon-inhibitor0.75
CYP450 2C19 inhibitorNon-inhibitor0.639
CYP450 3A4 inhibitorNon-inhibitor0.7592
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7321
Ames testNon AMES toxic0.6142
CarcinogenicityNon-carcinogens0.9252
BiodegradationNot ready biodegradable0.9899
Rat acute toxicity2.1837 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8979
hERG inhibition (predictor II)Non-inhibitor0.8756
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-b274894e80070198af48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0019000000-4d1b7f005249985e492e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-001d3f33052907e04671
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05bu-0092000000-f3d9a3943aaee6244319
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-3095000000-c672477231d4621d3dc0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-4091000000-bd003cad6fbe9d80b27f
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]-178.9268
predicted
DeepCCS 1.0 (2019)
[M+H]+181.2848
predicted
DeepCCS 1.0 (2019)
[M+Na]+188.31346
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
MoMLV
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein plays a role in budding and is processed by the viral protease during virion maturation outside the cell. During budding, it recruits, in a PPXY-dependent or independent manner,...
Gene Name
gag-pol
Uniprot ID
P03355
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
194839.015 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 21:30 / Updated at June 12, 2020 16:52