1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea
Identification
- Generic Name
- 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea
- DrugBank Accession Number
- DB04336
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea (DB04336)
- Weight
- Average: 288.732
Monoisotopic: 288.077788765 - Chemical Formula
- C14H13ClN4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-1 Not Available Humans - 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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
- 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
- Chlorobenzenes / Aryl chlorides / Ureas / Carboximidamides / Carboxamidines / Organopnictogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Amidine / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonic acid derivative / Carbonyl group / Carboximidamide / Carboxylic acid amidine / Chlorobenzene / Halobenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2014
- PubChem Substance
- 46506019
- ChemSpider
- 1937
- ZINC
- ZINC000002047873
- PDBe Ligand
- GP6
- PDB Entries
- 1bju
Clinical Trials
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
Property Value Source Water Solubility 0.0931 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.03 ChemAxon logS -3.5 ALOGPS pKa (Strongest Acidic) 11.76 ChemAxon pKa (Strongest Basic) 11.14 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 91 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 92.53 m3·mol-1 ChemAxon Polarizability 28.26 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9694 Blood Brain Barrier + 0.9811 Caco-2 permeable - 0.5743 P-glycoprotein substrate Non-substrate 0.7645 P-glycoprotein inhibitor I Non-inhibitor 0.9515 P-glycoprotein inhibitor II Non-inhibitor 0.9207 Renal organic cation transporter Non-inhibitor 0.7846 CYP450 2C9 substrate Non-substrate 0.6974 CYP450 2D6 substrate Non-substrate 0.851 CYP450 3A4 substrate Non-substrate 0.6802 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.7879 CYP450 2D6 inhibitor Non-inhibitor 0.8061 CYP450 2C19 inhibitor Non-inhibitor 0.6199 CYP450 3A4 inhibitor Non-inhibitor 0.8789 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.531 Ames test Non AMES toxic 0.7918 Carcinogenicity Non-carcinogens 0.5792 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5743 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.968 hERG inhibition (predictor II) Non-inhibitor 0.9015
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52