N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA

Identification

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Name
N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA
Accession Number
DB06971
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: 311.3352
Monoisotopic: 311.126991425
Chemical Formula
C17H17N3O3
InChI Key
GVMUNGGWXRKCEU-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
IUPAC Name
1-{2-[4-(4-cyanophenyl)phenoxy]ethyl}-3-hydroxy-1-methylurea
SMILES
CN(CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C(=O)NO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeutrophil collagenaseNot 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
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

References

General References
Not Available
External Links
PubChem Compound
5326979
PubChem Substance
99443442
ChemSpider
4484255
BindingDB
50175780
ChEMBL
CHEMBL200435
HET
2NI
PDB Entries
1zp5

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 Solubility0.0193 mg/mLALOGPS
logP2.45ALOGPS
logP2.23ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)10.06ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.59 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.11 m3·mol-1ChemAxon
Polarizability33.49 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8235
Caco-2 permeable-0.6012
P-glycoprotein substrateSubstrate0.6828
P-glycoprotein inhibitor INon-inhibitor0.5852
P-glycoprotein inhibitor IINon-inhibitor0.6953
Renal organic cation transporterNon-inhibitor0.6619
CYP450 2C9 substrateNon-substrate0.6777
CYP450 2D6 substrateNon-substrate0.7755
CYP450 3A4 substrateSubstrate0.5685
CYP450 1A2 substrateNon-inhibitor0.6227
CYP450 2C9 inhibitorNon-inhibitor0.6615
CYP450 2D6 inhibitorNon-inhibitor0.7197
CYP450 2C19 inhibitorNon-inhibitor0.621
CYP450 3A4 inhibitorInhibitor0.5995
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5053
Ames testNon AMES toxic0.5292
CarcinogenicityNon-carcinogens0.7558
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4545 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7704
hERG inhibition (predictor II)Inhibitor0.5699
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 biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenylcarbonitriles
Alternative Parents
Phenoxy compounds / Phenol ethers / Benzonitriles / Alkyl aryl ethers / Organic carbonic acids and derivatives / Nitriles / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Biphenylcarbonitrile / Phenoxy compound / Benzonitrile / Phenol ether / Alkyl aryl ether / Carbonic acid derivative / Ether / Carbonitrile / Nitrile / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Neutrophil collagenase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Can degrade fibrillar type I, II, and III collagens.
Gene Name
MMP8
Uniprot ID
P22894
Uniprot Name
Neutrophil collagenase
Molecular Weight
53411.72 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 September 15, 2010 15:18 / Updated on December 02, 2019 07:32