NAV

1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

Identification

Generic Name
1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
DrugBank Accession Number
DB07451
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 422.248
Monoisotopic: 421.043732277
Chemical Formula
C18H17BrFN3O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Phenylpropanes / Aryl alkyl ketones / Benzoyl derivatives / M-fluorophenols / Fluorobenzenes / 1-hydroxy-4-unsubstituted benzenoids / Aryl bromides / Imidolactams / Aryl fluorides / Pyridines and derivatives
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Substituents
1-hydroxy-4-unsubstituted benzenoid / 3-fluorophenol / 3-halophenol / Alkyl-phenylketone / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Aryl bromide / Aryl fluoride / Aryl halide / Azacycle
show 22 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
VRAJWAGCJIXJHQ-YPMHNXCESA-N
InChI
InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
IUPAC Name
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
SMILES
[H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1

References

General References
Not Available
PubChem Compound
445332
PubChem Substance
99443922
ChemSpider
393001
BindingDB
2733
ZINC
ZINC000003870489
PDBe Ligand
BFU
PDB Entries
1eet

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 Solubility0.0294 mg/mLALOGPS
logP2.86ALOGPS
logP3.96Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)7.94Chemaxon
pKa (Strongest Basic)2.13Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area91.32 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity99.28 m3·mol-1Chemaxon
Polarizability37 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7571
Caco-2 permeable-0.5908
P-glycoprotein substrateSubstrate0.5368
P-glycoprotein inhibitor INon-inhibitor0.8181
P-glycoprotein inhibitor IINon-inhibitor0.9646
Renal organic cation transporterNon-inhibitor0.9173
CYP450 2C9 substrateNon-substrate0.6324
CYP450 2D6 substrateNon-substrate0.8374
CYP450 3A4 substrateNon-substrate0.6111
CYP450 1A2 substrateNon-inhibitor0.6063
CYP450 2C9 inhibitorNon-inhibitor0.6656
CYP450 2D6 inhibitorNon-inhibitor0.864
CYP450 2C19 inhibitorNon-inhibitor0.6601
CYP450 3A4 inhibitorNon-inhibitor0.8096
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5326
Ames testNon AMES toxic0.7085
CarcinogenicityNon-carcinogens0.7202
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5054 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.968
hERG inhibition (predictor II)Non-inhibitor0.8836
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0070900000-4002cc9cb84376544c6d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0690100000-d4eeb914732b5de55a3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0391400000-f76d70ace5c02bddff03
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fu-9732100000-1cd8d0e667612e09a662
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-0926100000-dee6b365feb01df46578
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-9841000000-2b8f574b84c535a89120
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]-185.36275
predicted
DeepCCS 1.0 (2019)
[M+H]+187.75832
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.67085
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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 21:21 / Updated at June 12, 2020 16:52