1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea

Identification

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Name
1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea
Accession Number
DB04336  (EXPT01635)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 288.732
Monoisotopic: 288.077788765
Chemical Formula
C14H13ClN4O
InChI Key
HQWKMDKTTCPCMQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
IUPAC Name
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea
SMILES
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTrypsin-1Not 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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
2014
PubChem Substance
46506019
ChemSpider
1937
HET
GP6
PDB Entries
1bju

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 Solubility0.0931 mg/mLALOGPS
logP2.3ALOGPS
logP2.03ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)11.76ChemAxon
pKa (Strongest Basic)11.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area91 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.53 m3·mol-1ChemAxon
Polarizability28.26 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9694
Blood Brain Barrier+0.9811
Caco-2 permeable-0.5743
P-glycoprotein substrateNon-substrate0.7645
P-glycoprotein inhibitor INon-inhibitor0.9515
P-glycoprotein inhibitor IINon-inhibitor0.9207
Renal organic cation transporterNon-inhibitor0.7846
CYP450 2C9 substrateNon-substrate0.6974
CYP450 2D6 substrateNon-substrate0.851
CYP450 3A4 substrateNon-substrate0.6802
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.7879
CYP450 2D6 inhibitorNon-inhibitor0.8061
CYP450 2C19 inhibitorNon-inhibitor0.6199
CYP450 3A4 inhibitorNon-inhibitor0.8789
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.531
Ames testNon AMES toxic0.7918
CarcinogenicityNon-carcinogens0.5792
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5743 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.968
hERG inhibition (predictor II)Non-inhibitor0.9015
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 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
Chlorobenzenes / Aryl chlorides / Ureas / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
N-phenylurea / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Carbonic acid derivative / Urea / Amidine / Carboxylic acid amidine / Carboximidamide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 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 June 13, 2005 07:24 / Updated on June 04, 2019 06:05