Identification
- Generic Name
- 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate
- DrugBank Accession Number
- DB07022
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate (DB07022)
- Weight
-
Average: 427.474
Monoisotopic: 427.120191487 - Chemical Formula
- C21H21N3O5S
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
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Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - Pharmacodynamics
-
Not Available
- Mechanism of action
-
Target Actions Organism UCoagulation factor XI 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- Description
- This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonic acids and derivatives
- Direct Parent
- Benzenesulfonate esters
- Alternative Parents
- Naphthalenes/Benzenesulfonyl compounds/Benzamides/Arylsulfonic酸和衍生品/Benzoyl derivatives/Organosulfonic acid esters/Sulfonyls/Secondary carboxylic acid amides/Carboximidamides/Carboxamidines show 4 more
- Substituents
- Alcohol/Amidine/Aromatic homopolycyclic compound/Arylsulfonic acid or derivatives/Benzamide/Benzenesulfonate ester/Benzenesulfonyl group/Benzoic acid or derivatives/Benzoyl/Carboxamide group show 18 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PXERBGNIBOFZOW-UHFFFAOYSA-N
- InChI
-
InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
- IUPAC Name
-
N-(7-carbamimidoylnaphthalen-1-yl)-3-[(3-hydroxypropoxy)sulfonyl]benzamide
- SMILES
-
NC(=N)C1=CC2=C(NC(=O)C3=CC=CC(=C3)S(=O)(=O)OCCCO)C=CC=C2C=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 11304895
- PubChem Substance
- 99443493
- ChemSpider
- 9479871
- ZINC
- ZINC000053683778
- PDBe Ligand
- 367
- PDB Entries
- 1zrk
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.0198 mg/mL ALOGPS logP 1.71 ALOGPS logP 1.9 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.11 Chemaxon pKa (Strongest Basic) 11.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.57 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 125.98 m3·mol-1 Chemaxon Polarizability 44.97 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like规则 Yes Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.6301 Blood Brain Barrier + 0.9554 Caco-2 permeable - 0.637 P-glycoprotein substrate Non-substrate 0.6694 P-glycoprotein inhibitor I Non-inhibitor 0.8491 P-glycoprotein inhibitor II Non-inhibitor 0.6299 Renal organic cation transporter Non-inhibitor 0.8351 CYP450 2C9 substrate Non-substrate 0.7132 CYP450 2D6 substrate Non-substrate 0.8047 CYP450 3A4 substrate Non-substrate 0.6418 CYP450 1A2 substrate Non-inhibitor 0.7464 CYP450 2C9 inhibitor Non-inhibitor 0.7125 CYP450 2D6 inhibitor Non-inhibitor 0.8585 CYP450 2C19 inhibitor Non-inhibitor 0.7293 CYP450 3A4 inhibitor Non-inhibitor 0.8862 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8569 Ames test Non AMES toxic 0.5382 Carcinogenicity Carcinogens 0.5123 Biodegradation Not ready biodegradable 0.8516 Rat acute toxicity 2.3961 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9876 hERG inhibition (predictor II) Non-inhibitor 0.762
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key 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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insights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
-
Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX.
- Gene Name
- F11
- Uniprot ID
- P03951
- Uniprot Name
- Coagulation factor XI
- 分子量
- 70108.56 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 21:18 / Updated at June 12, 2020 16:52