NAV

2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole

Identification

Generic Name
2'-(4-Dimethylaminophenyl)-5-(4-Methyl-1-Piperazinyl)-2,5'-Bi-Benzimidazole
DrugBank Accession Number
DB04011
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 451.5661
Monoisotopic: 451.248443963
Chemical Formula
C27H29N7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Phenylbenzimidazoles
Direct Parent
Phenylbenzimidazoles
Alternative Parents
N-arylpiperazines / Phenylimidazoles / Dialkylarylamines / Aniline and substituted anilines / N-methylpiperazines / Heteroaromatic compounds / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
1,4-diazinane / 2-phenylimidazole / Amine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Dialkylarylamine / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
N-arylpiperazine, N-methylpiperazine, bibenzimidazole (CHEBI:41075)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VMCOQLKKSNQANE-UHFFFAOYSA-N
InChI
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)
IUPAC Name
N,N-dimethyl-4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline
SMILES
CN(C)C1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1

References

General References
Not Available
PubChem Compound
448202
PubChem Substance
46508638
ChemSpider
395077
ZINC
ZINC000002047210
PDBe Ligand
BBZ
PDB Entries
1qv8 / 447d

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 Solubility0.025 mg/mLALOGPS
logP4.72ALOGPS
logP4.66Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.3Chemaxon
pKa (Strongest Basic)7.87Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.08 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity158.99 m3·mol-1Chemaxon
Polarizability54.88 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8192
Caco-2 permeable+0.5065
P-glycoprotein substrateSubstrate0.8224
P-glycoprotein inhibitor INon-inhibitor0.802
P-glycoprotein inhibitor IIInhibitor0.5687
Renal organic cation transporterInhibitor0.629
CYP450 2C9 substrateNon-substrate0.8339
CYP450 2D6 substrateNon-substrate0.5629
CYP450 3A4 substrateSubstrate0.6226
CYP450 1A2 substrateInhibitor0.6024
CYP450 2C9 inhibitorNon-inhibitor0.8446
CYP450 2D6 inhibitorNon-inhibitor0.6033
CYP450 2C19 inhibitorNon-inhibitor0.8182
CYP450 3A4 inhibitorNon-inhibitor0.9289
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5865
Ames testNon AMES toxic0.7809
CarcinogenicityNon-carcinogens0.9213
BiodegradationNot ready biodegradable0.995
Rat acute toxicity2.6542 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7993
hERG inhibition (predictor II)Inhibitor0.793
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/MSsplash10-0udi-0000900000-2723c82c56487e339716
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-82b0f307b374a74b16f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-8cd0a365a030b1fea4f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k95-2109500000-f668b525de8dad7e61f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0001900000-c4dc68a82d38fac591a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0119300000-2f9c28d0bc24ff7dd618
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]-250.5813367
predicted
DarkChem Lite v0.1.0
[M-H]-207.06627
predicted
DeepCCS 1.0 (2019)
[M+H]+251.5422367
predicted
DarkChem Lite v0.1.0
[M+H]+209.46182
predicted
DeepCCS 1.0 (2019)
[M+Na]+250.9078367
predicted
DarkChem Lite v0.1.0
[M+Na]+215.37434
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52