7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID

Identification

Generic Name
7-{2,6-DICHLORO-4-[3-(2-CHLORO-BENZOYL)-UREIDO]-PHENOXY}-HEPTANOIC ACID
DrugBank Accession Number
DB04642
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 487.761
Monoisotopic: 486.051604913
Chemical Formula
C21H21Cl3N2O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlycogen phosphorylase, muscle formNot 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-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-benzoyl-N'-phenylureas
Alternative Parents
2-halobenzoic acids and derivatives / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Medium-chain fatty acids / Dichlorobenzenes / Alkyl aryl ethers / Halogenated fatty acids / Aryl chlorides / Vinylogous halides
show 9 more
Substituents
1,3-dichlorobenzene / 2-halobenzoic acid or derivatives / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative / Carbonyl group
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XQTOWNDCHQJXOQ-UHFFFAOYSA-N
InChI
InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
IUPAC Name
7-[2,6-dichloro-4-({[(2-chlorophenyl)formamido]carbonyl}amino)phenoxy]heptanoic acid
SMILES
OC(=O)CCCCCCOC1=C(Cl)C=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1Cl

References

General References
Not Available
PubChem Compound
5326884
PubChem Substance
46504997
ChemSpider
4484176
ZINC
ZINC000012504445
PDBe Ligand
BN2
PDB Entries
1wut

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 Solubility0.000162 mg/mLALOGPS
logP5.21ALOGPS
logP5.71Chemaxon
logS-6.5ALOGPS
pKa (Strongest Acidic)3.94Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area104.73 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity120.05 m3·mol-1Chemaxon
Polarizability47.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5941
Blood Brain Barrier+0.8813
Caco-2 permeable-0.6346
P-glycoprotein substrateNon-substrate0.5907
P-glycoprotein inhibitor INon-inhibitor0.7552
P-glycoprotein inhibitor IINon-inhibitor0.8959
Renal organic cation transporterNon-inhibitor0.86
CYP450 2C9 substrateNon-substrate0.662
CYP450 2D6 substrateNon-substrate0.8217
CYP450 3A4 substrateNon-substrate0.5462
CYP450 1A2 substrateNon-inhibitor0.5414
CYP450 2C9 inhibitorNon-inhibitor0.6059
CYP450 2D6 inhibitorNon-inhibitor0.9165
CYP450 2C19 inhibitorInhibitor0.7032
CYP450 3A4 inhibitorNon-inhibitor0.7628
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.52
Ames testNon AMES toxic0.7971
CarcinogenicityNon-carcinogens0.8904
BiodegradationNot ready biodegradable0.7565
Rat acute toxicity2.2640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8146
hERG inhibition (predictor II)Non-inhibitor0.7342
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/MSsplash10-0gbi-1001900000-a6e93bef20c2dd7a1f9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1059100000-fe5bf28c8e01d79e0679
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0543-9253200000-8046030e8307711371cc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2901800000-aff4a3fc890a77554733
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9102200000-b5c3c9e602e90d0f56c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gw0-4905600000-db494894604b81455537
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]-199.30946
predicted
DeepCCS 1.0 (2019)
[M+H]+201.78372
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.68123
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
Gene Name
PYGM
Uniprot ID
P11217
Uniprot Name
Glycogen phosphorylase, muscle form
Molecular Weight
97091.265 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 11, 2007 17:49 / Updated at June 12, 2020 16:52