NAV

FR-234938

Identification

Generic Name
FR-234938
DrugBank Accession Number
DB03220
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 323.3889
Monoisotopic: 323.163376931
Chemical Formula
C19H21N3O2
Synonyms
Not Available
External IDs
  • FR-234938
  • FR233623
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
2-heteroaryl carboxamide / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidazole
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
10302WQ21V
CAS number
256461-79-7
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
C[C@H](O)[C@@H](CCC1=C2C=CC=CC2=CC=C1)N1C=NC(=C1)C(N)=O

References

General References
Not Available
PubChem Compound
449013
PubChem Substance
46507240
ChemSpider
395649
BindingDB
22948
ChEMBL
CHEMBL93560
ZINC
ZINC000000024494
PDBe Ligand
FR6
PDB Entries
2e1w

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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)13.81Chemaxon
pKa (Strongest Basic)3.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area81.14 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity93.42 m3·mol-1Chemaxon
Polarizability35.35 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-MSsplash10-0006-3953000000-5f8e148c2d72b1339957
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0109000000-c7130083e88c7d3f69b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-0296000000-94332ce226e7f47cb1e5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-0494000000-2a169ae5d3b8c11118d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9040000000-44e8485a47508c137612
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1930000000-630574c35e92ce2eb13a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9320000000-ec11a3036350ad137f50
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.96548
predicted
DeepCCS 1.0 (2019)
[M+H]+170.36105
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.13637
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52