NAV

1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

Identification

Generic Name
1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA
DrugBank Accession Number
DB07314
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 333.73
Monoisotopic: 333.062866982
Chemical Formula
C14H12ClN5O3
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
USerine/threonine-protein kinase Chk1Not 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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Dimethoxybenzenes / Methoxyanilines / Phenoxy compounds / Anisoles / Alkyl aryl ethers / Chlorobenzenes / Pyrazines / Aryl chlorides / Imidolactams / Heteroaromatic compounds
show 8 more
Substituents
Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonic acid derivative / Carbonitrile / Carbonyl group / Chlorobenzene
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ureas, pyrazines, nitrile (CHEBI:47193)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
URQYPXQXSVUVRG-UHFFFAOYSA-N
InChI
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
IUPAC Name
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
SMILES
COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl

References

General References
Not Available
PubChem Compound
16122643
PubChem Substance
99443785
ChemSpider
17279556
BindingDB
14717
ChEMBL
CHEMBL207994
ZINC
ZINC000014956359
PDBe Ligand
A42
PDB Entries
2ywp

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 Solubility0.0612 mg/mLALOGPS
logP1.78ALOGPS
logP1.81Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.28Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area109.16 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity85.13 m3·mol-1Chemaxon
Polarizability31.85 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9917
Blood Brain Barrier+0.7822
Caco-2 permeable+0.5135
P-glycoprotein substrateNon-substrate0.623
P-glycoprotein inhibitor INon-inhibitor0.8346
P-glycoprotein inhibitor IINon-inhibitor0.9046
Renal organic cation transporterNon-inhibitor0.8775
CYP450 2C9 substrateNon-substrate0.7282
CYP450 2D6 substrateNon-substrate0.8418
CYP450 3A4 substrateNon-substrate0.5309
CYP450 1A2 substrateInhibitor0.7034
CYP450 2C9 inhibitorNon-inhibitor0.9136
CYP450 2D6 inhibitorNon-inhibitor0.9334
CYP450 2C19 inhibitorNon-inhibitor0.6446
CYP450 3A4 inhibitorNon-inhibitor0.5968
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5984
Ames testNon AMES toxic0.679
CarcinogenicityNon-carcinogens0.877
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4913 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9124
hERG inhibition (predictor II)Non-inhibitor0.8352
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-MSsplash10-00xr-2902000000-e6b334b142215ab2ff3a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0429000000-6965700325a555800d37
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03ea-1709000000-dcf9f9943d9371a5c2dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007k-0901000000-e65acf20e7e8512251eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-4900000000-b6a918a8428c104c720c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0072-2910000000-103894e70f40ae2f5642
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9400000000-49ccb4b4c90891ffadf8
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]-168.01366
predicted
DeepCCS 1.0 (2019)
[M+H]+170.37166
predicted
DeepCCS 1.0 (2019)
[M+Na]+177.67278
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
Gene Name
CHEK1
Uniprot ID
O14757
Uniprot Name
Serine/threonine-protein kinase Chk1
Molecular Weight
54433.115 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 21:20 / Updated at June 12, 2020 16:52