CRA_1801

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
CRA_1801
Accession Number
DB03016  (EXPT00317)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 253.2593
Monoisotopic: 253.096359999
Chemical Formula
C13H11N5O
InChI Key
FQCDQFDJHSXQKY-UHFFFAOYSA-N
InChI
InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
IUPAC Name
2-(3-hydroxypyridin-2-yl)-1H-1,3-benzodiazole-6-carboximidamide
SMILES
NC(=N)C1=CC2=C(C=C1)N=C(N2)C1=C(O)C=CC=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
Not Available
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
5326682
PubChem Substance
46508086
ChemSpider
13666635
HET
801
PDB Entries
1o31 / 1o32 / 1o33 / 1o34

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 Solubility0.0834 mg/mLALOGPS
logP1.04ALOGPS
logP1.02ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.47ChemAxon
pKa (Strongest Basic)11.39ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area111.67 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.19 m3·mol-1ChemAxon
Polarizability26.6 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9753
Blood Brain Barrier+0.9336
Caco-2 permeable-0.7078
P-glycoprotein substrateNon-substrate0.5521
P-glycoprotein inhibitor INon-inhibitor0.9499
P-glycoprotein inhibitor IINon-inhibitor0.8202
Renal organic cation transporterNon-inhibitor0.6768
CYP450 2C9 substrateNon-substrate0.7853
CYP450 2D6 substrateNon-substrate0.7697
CYP450 3A4 substrateNon-substrate0.6887
CYP450 1A2 substrateInhibitor0.7662
CYP450 2C9 inhibitorNon-inhibitor0.7066
CYP450 2D6 inhibitorInhibitor0.5994
CYP450 2C19 inhibitorInhibitor0.6735
CYP450 3A4 inhibitorNon-inhibitor0.8118
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5151
Ames testAMES toxic0.6479
CarcinogenicityNon-carcinogens0.9343
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.7445 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9426
hERG inhibition (predictor II)Non-inhibitor0.7439
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
Hydroxypyridines / Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Benzimidazole / Hydroxypyridine / Pyridine / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Amidine / Carboxylic acid amidine / Carboximidamide
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 05:43