FR233623

Identification

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Name
FR233623
Accession Number
DB03220  (EXPT01485)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
10302WQ21V
CAS number
Not Available
Weight
Average: 323.3889
Monoisotopic: 323.163376931
Chemical Formula
C19H21N3O2
InChI Key
OODDZQQDDOVCFD-SCLBCKFNSA-N
InChI
InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
IUPAC Name
1-[(3R,4S)-4-hydroxy-1-(naphthalen-1-yl)pentan-3-yl]-1H-imidazole-4-carboxamide
SMILES
[H][C@@](C)(O)[C@@]([H])(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
449013
PubChem Substance
46507240
ChemSpider
395649
BindingDB
22948
ChEMBL
CHEMBL93560
HET
FR6
PDB Entries
2e1w

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 Solubility0.0202 mg/mLALOGPS
logP2.44ALOGPS
logP2.55ChemAxon
logS-4.2ALOGPS
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
Refractivity93.42 m3·mol-1ChemAxon
Polarizability35.27 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9932
Blood Brain Barrier+0.7561
Caco-2 permeable-0.6612
P-glycoprotein substrateSubstrate0.5629
P-glycoprotein inhibitor INon-inhibitor0.8297
P-glycoprotein inhibitor IIInhibitor0.7528
Renal organic cation transporterNon-inhibitor0.603
CYP450 2C9 substrateNon-substrate0.7134
CYP450 2D6 substrateNon-substrate0.7596
CYP450 3A4 substrateNon-substrate0.512
CYP450 1A2 substrateNon-inhibitor0.6586
CYP450 2C9 inhibitorNon-inhibitor0.5368
CYP450 2D6 inhibitorNon-inhibitor0.6642
CYP450 2C19 inhibitorNon-inhibitor0.5277
CYP450 3A4 inhibitorInhibitor0.5763
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8274
Ames testNon AMES toxic0.6247
CarcinogenicityNon-carcinogens0.9282
BiodegradationNot ready biodegradable0.9291
Rat acute toxicity2.4331 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9762
hERG inhibition (predictor II)Inhibitor0.5094
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 / Secondary alcohols / Primary carboxylic acid amides / Azacyclic compounds / 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 05:46