Hemi-Babim

Identification

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Name
Hemi-Babim
Accession Number
DB01767  (EXPT00622)
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: 290.3226
Monoisotopic: 290.127994478
Chemical Formula
C16H14N6
InChI Key
KKJYVDXDZURHMA-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
IUPAC Name
2-(1H-1,3-benzodiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboximidamide
SMILES
NC(=N)C1=CC2=C(NC(CC3=NC4=C(N3)C=CC=C4)=N2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
UProthrombinNot 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
1282
PubChem Substance
46508018
ChemSpider
1244
BindingDB
16303
ChEMBL
CHEMBL46148
HET
BAI
PDB Entries
1c1p / 1c1q / 1c1r / 1c1u

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 Solubility0.0274 mg/mLALOGPS
logP1.86ALOGPS
logP1.46ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)10.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.23 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.19 m3·mol-1ChemAxon
Polarizability31.77 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9801
Blood Brain Barrier+0.8749
Caco-2 permeable-0.8957
P-glycoprotein substrateSubstrate0.5473
P-glycoprotein inhibitor INon-inhibitor0.9076
P-glycoprotein inhibitor IINon-inhibitor0.7125
Renal organic cation transporterInhibitor0.5325
CYP450 2C9 substrateNon-substrate0.7882
CYP450 2D6 substrateNon-substrate0.7383
CYP450 3A4 substrateNon-substrate0.7391
CYP450 1A2 substrateInhibitor0.644
CYP450 2C9 inhibitorNon-inhibitor0.6728
CYP450 2D6 inhibitorNon-inhibitor0.6834
CYP450 2C19 inhibitorNon-inhibitor0.6953
CYP450 3A4 inhibitorInhibitor0.6244
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5188
Ames testNon AMES toxic0.7735
CarcinogenicityNon-carcinogens0.8974
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5354 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9842
hERG inhibition (predictor II)Non-inhibitor0.812
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 / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Benzimidazole / Benzenoid / Heteroaromatic compound / Imidazole / Azole / Azacycle / Carboximidamide / Carboxylic acid amidine / Amidine / Organic nitrogen compound
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. 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]
Details
2. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 06:54