NAV

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

Identification

Generic Name
N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA
DrugBank Accession Number
DB06971
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 311.3352
Monoisotopic: 311.126991425
Chemical Formula
C17H17N3O3
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 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
Alkyl aryl ether / Aromatic homomonocyclic compound / Benzonitrile / Biphenylcarbonitrile / Carbonic acid derivative / Carbonitrile / Carbonyl group / Ether / Hydrocarbon derivative / Nitrile
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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'-cyano-[1,1'-biphenyl]-4-yl}oxy)ethyl]-3-hydroxy-1-methylurea
SMILES
CN(CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C(=O)NO

References

General References
Not Available
PubChem Compound
5326979
PubChem Substance
99443442
ChemSpider
4484255
BindingDB
50175780
ChEMBL
CHEMBL200435
ZINC
ZINC000016051742
PDBe Ligand
2NI
PDB Entries
1zp5

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 Solubility0.0193 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-MSsplash10-0f6y-9660000000-34e9e6cac7d5b4dd29df
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-3092000000-d1c2b196a3b4ed2b25b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-3950000000-b9ebdff88d32825d6701
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fmj-2190000000-57548656e63559f11e0b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-5920000000-55024b1f9366066a1d8e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aba-5941000000-a1597a401039f7332b9b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-6be551bdea3a63a63357
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]-167.37424
predicted
DeepCCS 1.0 (2019)
[M+H]+169.73225
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.7733
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. 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. [Article]

Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52