FR239087

Identification

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Name
FR239087
Accession Number
DB03370  (EXPT01486)
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: 342.22
Monoisotopic: 341.069782217
Chemical Formula
C15H17Cl2N3O2
InChI Key
HCJYSIGJDKNVRU-TVQRCGJNSA-N
InChI
InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
IUPAC Name
1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide
SMILES
[H][C@@](C)(O)[C@@]([H])(CCC1=CC=CC(Cl)=C1Cl)N1C=NC(=C1)C(N)=O

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
449014
PubChem Substance
46506851
ChemSpider
395650
BindingDB
22949
ChEMBL
CHEMBL328139
HET
FR7
PDB Entries
1v79

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 Solubility0.0377 mg/mLALOGPS
logP2.63ALOGPS
logP2.77ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.14 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.58 m3·mol-1ChemAxon
Polarizability33.73 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9825
Blood Brain Barrier-0.5564
Caco-2 permeable-0.6199
P-glycoprotein substrateNon-substrate0.5743
P-glycoprotein inhibitor INon-inhibitor0.934
P-glycoprotein inhibitor IIInhibitor0.5
Renal organic cation transporterNon-inhibitor0.676
CYP450 2C9 substrateNon-substrate0.7363
CYP450 2D6 substrateNon-substrate0.8305
CYP450 3A4 substrateNon-substrate0.5359
CYP450 1A2 substrateNon-inhibitor0.5658
CYP450 2C9 inhibitorNon-inhibitor0.6547
CYP450 2D6 inhibitorNon-inhibitor0.7547
CYP450 2C19 inhibitorNon-inhibitor0.519
CYP450 3A4 inhibitorInhibitor0.7129
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7806
Ames testNon AMES toxic0.7538
CarcinogenicityNon-carcinogens0.8943
BiodegradationNot ready biodegradable0.9733
Rat acute toxicity2.4661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9701
hERG inhibition (predictor II)Non-inhibitor0.5494
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 dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Halobenzenes
Direct Parent
Dichlorobenzenes
Alternative Parents
2-heteroaryl carboxamides / Carbonylimidazoles / N-substituted imidazoles / Aryl chlorides / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / Primary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
2-heteroaryl carboxamide / 1,2-dichlorobenzene / Imidazole-4-carbonyl group / Aryl chloride / Aryl halide / N-substituted imidazole / Azole / Heteroaromatic compound / Imidazole / Vinylogous amide
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

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 05:49