Identification
- Generic Name
- N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE
- DrugBank Accession Number
- DB06859
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE (DB06859)
- Weight
- Average: 394.896
Monoisotopic: 394.177168457 - Chemical Formula
- C19H27ClN4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & 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 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.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 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- 3-halobenzoic acids and derivatives
- Alternative Parents
- Benzamides / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Tertiary carboxylic acid amides / Guanidines / Organopnictogen compounds show 3 more
- Substituents
- 3-halobenzoic acid or derivatives / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative / Chlorobenzene show 15 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
- XWIUMAPBZWNFNV-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
- IUPAC Name
- 3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide
- SMILES
- NC(=N)NOCCCOC1=CC(Cl)=CC(=C1)C(=O)N(CC=C)C1CCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657007
- PubChem Substance
- 99443330
- ChemSpider
- 571234
- BindingDB
- 50149003
- ChEMBL
- CHEMBL123440
- ZINC
- ZINC000032304132
- PDBe Ligand
- 14A
- PDB Entries
- 1t4v
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 0.00957 mg/mL ALOGPS logP 3 ALOGPS logP 2.89 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 19.23 Chemaxon pKa (Strongest Basic) 9.85 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.67 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 127.27 m3·mol-1 Chemaxon Polarizability 41.67 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 + 0.9902 Blood Brain Barrier + 0.9609 Caco-2 permeable - 0.5892 P-glycoprotein substrate Substrate 0.5392 P-glycoprotein inhibitor I Non-inhibitor 0.6811 P-glycoprotein inhibitor II Non-inhibitor 0.8483 Renal organic cation transporter Non-inhibitor 0.5362 CYP450 2C9 substrate Non-substrate 0.8617 CYP450 2D6 substrate Non-substrate 0.7873 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.5424 CYP450 2C9 inhibitor Non-inhibitor 0.682 CYP450 2D6 inhibitor Non-inhibitor 0.824 CYP450 2C19 inhibitor Non-inhibitor 0.5122 CYP450 3A4 inhibitor Non-inhibitor 0.7811 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6007 Ames test Non AMES toxic 0.5 Carcinogenicity Non-carcinogens 0.7866 Biodegradation Not ready biodegradable 0.9937 Rat acute toxicity 2.5667 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7322 hERG inhibition (predictor II) Non-inhibitor 0.6425
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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thrombospondin receptor activity
- Specific 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 homeostas...
- 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 21:17 / Updated at June 12, 2020 16:52