2H-Benzimidazol-2-amine

Identification

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Name
2H-Benzimidazol-2-amine
Accession Number
DB01665  (EXPT00097)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2H-Benzoimidazol-2-ylamine
External IDs
ZK-800270
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 133.1506
Monoisotopic: 133.063997239
Chemical Formula
C7H7N3
InChI Key
DERVZEOWPBCBHO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2
IUPAC Name
2H-1,3-benzodiazol-2-amine
SMILES
NC1N=C2C=CC=CC2=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
Toxicity
Not Available
Affected organisms
  • Humans and other mammals
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4469371
PubChem Substance
46508114
ChemSpider
3667796
HET
270
PDB Entries
1qa0 / 2fpz / 2fx6

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.95 mg/mLALOGPS
logP-0.19ALOGPS
logP1.55ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.86ChemAxon
pKa (Strongest Basic)3.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.74 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.31 m3·mol-1ChemAxon
Polarizability13.6 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9933
Blood Brain Barrier+0.9556
Caco-2 permeable+0.5173
P-glycoprotein substrateNon-substrate0.6722
P-glycoprotein inhibitor INon-inhibitor0.9242
P-glycoprotein inhibitor IINon-inhibitor0.8584
Renal organic cation transporterNon-inhibitor0.6866
CYP450 2C9 substrateNon-substrate0.8882
CYP450 2D6 substrateNon-substrate0.7352
CYP450 3A4 substrateNon-substrate0.7795
CYP450 1A2 substrateInhibitor0.6348
CYP450 2C9 inhibitorNon-inhibitor0.9561
CYP450 2D6 inhibitorNon-inhibitor0.8838
CYP450 2C19 inhibitorNon-inhibitor0.9292
CYP450 3A4 inhibitorNon-inhibitor0.9361
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8899
Ames testAMES toxic0.5457
CarcinogenicityNon-carcinogens0.8988
BiodegradationNot ready biodegradable0.9805
Rat acute toxicity2.7034 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9253
hERG inhibition (predictor II)Non-inhibitor0.9664
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Benzenoids / Orthocarboxylic acid derivatives / Ortho amides / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Benzimidazole / Benzenoid / Orthocarboxylic acid derivative / Ortho amide / Azacycle / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Primary aliphatic amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:21