FR117016

Identification

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Name
FR117016
Accession Number
DB02616  (EXPT01481)
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: 369.467
Monoisotopic: 369.083034895
Chemical Formula
C16H15N7S2
InChI Key
CKJGKHXCUDWFDC-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
IUPAC Name
2-[4-(5-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}thiophen-2-yl)-1,3-thiazol-2-yl]guanidine
SMILES
NC(N)=NC1=NC(=CS1)C1=CC=C(CNC2=NC3=C(N2)C=CC=C3)S1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAdenosine deaminaseNot 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
447339
PubChem Substance
46505554
ChemSpider
394469
BindingDB
50170632
ChEMBL
CHEMBL93647
HET
FR0
PDB Entries
1ndv

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 Solubility0.0578 mg/mLALOGPS
logP3.23ALOGPS
logP3.03ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.4ChemAxon
pKa (Strongest Basic)7.93ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.44 m3·mol-1ChemAxon
Polarizability39.87 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9929
Blood Brain Barrier+0.8745
Caco-2 permeable-0.6452
P-glycoprotein substrateNon-substrate0.5983
P-glycoprotein inhibitor INon-inhibitor0.9092
P-glycoprotein inhibitor IINon-inhibitor0.5439
Renal organic cation transporterNon-inhibitor0.5728
CYP450 2C9 substrateNon-substrate0.8701
CYP450 2D6 substrateNon-substrate0.7577
CYP450 3A4 substrateNon-substrate0.7553
CYP450 1A2 substrateInhibitor0.7694
CYP450 2C9 inhibitorNon-inhibitor0.8371
CYP450 2D6 inhibitorNon-inhibitor0.6469
CYP450 2C19 inhibitorNon-inhibitor0.5797
CYP450 3A4 inhibitorInhibitor0.5842
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.544
Ames testNon AMES toxic0.756
CarcinogenicityNon-carcinogens0.8987
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5997 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9833
hERG inhibition (predictor II)Non-inhibitor0.9012
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/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
Secondary alkylarylamines / 2,5-disubstituted thiophenes / 2,4-disubstituted thiazoles / Benzenoids / Aminoimidazoles / Heteroaromatic compounds / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
Benzimidazole / 2,4-disubstituted 1,3-thiazole / Secondary aliphatic/aromatic amine / 2,5-disubstituted thiophene / Aminoimidazole / Benzenoid / Azole / Imidazole / Heteroaromatic compound / Thiazole
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
guanidines, thiophenes, 1,3-thiazole, benzimidazoles (CHEBI:42632)

Targets

Details
1. Adenosine deaminase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, an...
Gene Name
ADA
Uniprot ID
P00813
Uniprot Name
Adenosine deaminase
Molecular Weight
40764.13 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 June 04, 2019 05:37