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Identification
- Generic Name
- 3-Carbamimidamido-1,1-diphenylurea
- DrugBank Accession Number
- DB07120
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Carbamimidamido-1,1-diphenylurea (DB07120)
- Weight
- Average: 269.3018
Monoisotopic: 269.127660127 - Chemical Formula
- C14H15N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UProthrombin 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured 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
- 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
- Semicarbazides / Organic carbonic acids and derivatives / Guanidines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Guanidine / Hydrocarbon derivative / N-phenylurea / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QLXOHIUDKNRVBZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)
- IUPAC Name
- 3-[(diaminomethylidene)amino]-1,1-diphenylurea
- SMILES
- NC(N)=NNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4073054
- PubChem Substance
- 99443591
- ChemSpider
- 3288094
- ZINC
- ZINC000006228838
- PDBe Ligand
- 4ND
- PDB Entries
- 1no9
Clinical Trials
- Clinical Trials
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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 0.34 mg/mL ALOGPS logP 1.67 ALOGPS logP 1.6 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 9.27 Chemaxon pKa (Strongest Basic) 5.68 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.74 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 76.34 m3·mol-1 Chemaxon Polarizability 27.18 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 + 0.923 Blood Brain Barrier + 0.8917 Caco-2 permeable - 0.5175 P-glycoprotein substrate Non-substrate 0.6732 P-glycoprotein inhibitor I Non-inhibitor 0.9506 P-glycoprotein inhibitor II Non-inhibitor 0.9831 Renal organic cation transporter Non-inhibitor 0.7987 CYP450 2C9 substrate Non-substrate 0.7796 CYP450 2D6 substrate Non-substrate 0.798 CYP450 3A4 substrate Non-substrate 0.6965 CYP450 1A2 substrate Inhibitor 0.5193 CYP450 2C9 inhibitor Non-inhibitor 0.6689 CYP450 2D6 inhibitor Non-inhibitor 0.8829 CYP450 2C19 inhibitor Non-inhibitor 0.6637 CYP450 3A4 inhibitor Non-inhibitor 0.8257 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.54 Ames test Non AMES toxic 0.5735 Carcinogenicity Carcinogens 0.5577 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3690 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9131 hERG inhibition (predictor II) Non-inhibitor 0.9203
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01b9-3910000000-8c62609e702ff6ff9e90 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-1190000000-c8c46d735b400d632669 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-2900000000-e406d9142eee96e57ff7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9500000000-4a27a2f7eeeca6e3ce5e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9700000000-8cf74e096ca215368455 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-293fa70001530f7d0824 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-6900000000-eedefed975ba021a9903 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.6744 predictedDeepCCS 1.0 (2019) [M+H]+ 162.0324 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.12553 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- Calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 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 at September 15, 2010 21:19 / Updated at June 12, 2020 16:52