NAV

3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE

Identification

Generic Name
3-[5-(1H-IMIDAZOL-1-YL)-7-METHYL-1H-BENZIMIDAZOL-2-YL]-4-[(PYRIDIN-2-YLMETHYL)AMINO]PYRIDIN-2(1H)-ONE
DrugBank Accession Number
DB07474
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 397.4326
Monoisotopic: 397.165108265
Chemical Formula
C22H19N7O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UInsulin-like growth factor 1 receptorNot 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 benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
2-pyridylmethylamines / Secondary alkylarylamines / Pyridinones / Aminopyridines and derivatives / Aralkylamines / Dihydropyridines / N-substituted imidazoles / Benzenoids / Vinylogous amides / Heteroaromatic compounds
show 6 more
Substituents
2-pyridylmethylamine / Amine / Aminopyridine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Dihydropyridine
show 17 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
GLTRPHMPCVLOJS-UHFFFAOYSA-N
InChI
InChI=1S/C22H19N7O/c1-14-10-16(29-9-8-23-13-29)11-18-20(14)28-21(27-18)19-17(5-7-25-22(19)30)26-12-15-4-2-3-6-24-15/h2-11,13H,12H2,1H3,(H,27,28)(H2,25,26,30)
IUPAC Name
3-[6-(1H-imidazol-1-yl)-4-methyl-1H-1,3-benzodiazol-2-yl]-4-{[(pyridin-2-yl)methyl]amino}-1,2-dihydropyridin-2-one
SMILES
CC1=CC(=CC2=C1N=C(N2)C1=C(NCC2=NC=CC=C2)C=CNC1=O)N1C=CN=C1

References

General References
Not Available
PubChem Compound
22021390
PubChem Substance
99443945
ChemSpider
10758011
BindingDB
50206120
ChEMBL
CHEMBL397666
ZINC
ZINC000016052301
PDBe Ligand
BMI
PDB Entries
2oj9

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 Solubility0.0302 mg/mLALOGPS
logP1.79ALOGPS
logP1.61Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)8.97Chemaxon
pKa (Strongest Basic)6.05Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.52 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity124.13 m3·mol-1Chemaxon
Polarizability42.73 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9745
Caco-2 permeable+0.5398
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor IInhibitor0.5711
P-glycoprotein inhibitor IIInhibitor0.8372
Renal organic cation transporterNon-inhibitor0.635
CYP450 2C9 substrateNon-substrate0.6851
CYP450 2D6 substrateNon-substrate0.7391
CYP450 3A4 substrateSubstrate0.6354
CYP450 1A2 substrateInhibitor0.8282
CYP450 2C9 inhibitorNon-inhibitor0.6988
CYP450 2D6 inhibitorNon-inhibitor0.767
CYP450 2C19 inhibitorNon-inhibitor0.5168
CYP450 3A4 inhibitorInhibitor0.6901
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9058
Ames testAMES toxic0.5345
CarcinogenicityNon-carcinogens0.8726
BiodegradationNot ready biodegradable0.9911
Rat acute toxicity2.6265 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9397
hERG inhibition (predictor II)Inhibitor0.7073
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/MSsplash10-0002-0009000000-8fcb4f4aecc957aabcdc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0109000000-6f4239c92b7ad7d6833c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-9bbd9ac75f4e900742be
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0095000000-07f40bb6b6ae1ebdd580
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00sj-2439000000-8e8ec8ed943bf3fb02bc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-1329000000-4471af6c32406cbd9e08
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]-191.09937
predicted
DeepCCS 1.0 (2019)
[M+H]+193.45735
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.65178
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Insulin-like growth factor 1 receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein tyrosine kinase activity
Specific Function
Receptor tyrosine kinase which mediates actions of insulin-like growth factor 1 (IGF1). Binds IGF1 with high affinity and IGF2 and insulin (INS) with a lower affinity. The activated IGF1R is involv...
Gene Name
IGF1R
Uniprot ID
P08069
Uniprot Name
Insulin-like growth factor 1 receptor
Molecular Weight
154791.73 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 21:22 / Updated at June 12, 2020 16:52