FR230513

Identification

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Name
FR230513
Accession Number
DB03572  (EXPT01484)
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: 309.3624
Monoisotopic: 309.147726867
Chemical Formula
C18H19N3O2
InChI Key
URGFTPMACWKJKU-OAHLLOKOSA-N
InChI
InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1
IUPAC Name
1-[(2R)-1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imidazole-4-carboxamide
SMILES
[H][C@](CO)(CCC1=CC=CC2=C1C=CC=C2)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
447341
PubChem Substance
46508986
ChemSpider
394471
HET
FR3
PDB Entries
1ndy

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 Solubility0.025 mg/mLALOGPS
logP2.04ALOGPS
logP2.13ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)3.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.14 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity89 m3·mol-1ChemAxon
Polarizability33.45 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9937
Blood Brain Barrier+0.7964
Caco-2 permeable-0.7823
P-glycoprotein substrateNon-substrate0.5571
P-glycoprotein inhibitor INon-inhibitor0.9149
P-glycoprotein inhibitor IINon-inhibitor0.572
Renal organic cation transporterNon-inhibitor0.6103
CYP450 2C9 substrateNon-substrate0.7786
CYP450 2D6 substrateNon-substrate0.7564
CYP450 3A4 substrateNon-substrate0.647
CYP450 1A2 substrateNon-inhibitor0.7355
CYP450 2C9 inhibitorNon-inhibitor0.6952
CYP450 2D6 inhibitorNon-inhibitor0.7452
CYP450 2C19 inhibitorNon-inhibitor0.7413
CYP450 3A4 inhibitorNon-inhibitor0.7842
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5363
Ames testNon AMES toxic0.5334
CarcinogenicityNon-carcinogens0.9283
BiodegradationNot ready biodegradable0.8475
Rat acute toxicity2.0838 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.976
hERG inhibition (predictor II)Inhibitor0.533
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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
2-heteroaryl carboxamides / Carbonylimidazoles / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Primary carboxylic acid amides / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds
show 2 more
Substituents
Naphthalene / 2-heteroaryl carboxamide / Imidazole-4-carbonyl group / N-substituted imidazole / Azole / Imidazole / Heteroaromatic compound / Vinylogous amide / Carboxamide group / Primary carboxylic acid amide
show 13 more
Molecular Framework
Aromatic heteropolycyclic 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 05:53