NAV

FR239087

Identification

Generic Name
FR239087
DrugBank Accession Number
DB03370
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 342.22
Monoisotopic: 341.069782217
Chemical Formula
C15H17Cl2N3O2
Synonyms
Not Available
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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 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
1,2-dichlorobenzene / 2-heteroaryl carboxamide / Alcohol / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
449014
PubChem Substance
46506851
ChemSpider
395650
BindingDB
22949
ChEMBL
CHEMBL328139
ZINC
ZINC000000025432
PDBe Ligand
FR7
PDB Entries
1v79

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 Solubility0.0377 mg/mLALOGPS
logP2.63ALOGPS
logP2.77Chemaxon
logS-4ALOGPS
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
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-MSsplash10-03kc-4933000000-c398c9568730bc7df3fd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0009000000-934ca5948e063978e192
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-0097000000-ab6854688820281a42de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03nc-0296000000-af8d5c2ba0638c4e78c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kc-3390000000-ce506c57c21ad70baae7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9020000000-a55fc2f829f495cec68c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-874db07ff715d80b084d
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]-165.03798
predicted
DeepCCS 1.0 (2019)
[M+H]+167.43355
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.26971
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