(1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate
Identification
- Generic Name
- (1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate
- DrugBank Accession Number
- DB07023
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate (DB07023)
- Weight
- Average: 384.194
Monoisotopic: 384.160500268 - Chemical Formula
- C18H21BN4O5
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. 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 benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzyloxycarbonyls
- Direct Parent
- Benzyloxycarbonyls
- Alternative Parents
- Pyridinecarboxylic acids / Boronic acid esters / Dioxaborolanes / Heteroaromatic compounds / Carboxylic acid esters / Guanidines / Azacyclic compounds / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Oxacyclic compounds show 7 more
- Substituents
- 1,3,2-dioxaborolane / Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzyloxycarbonyl / Boronic acid derivative / Boronic acid ester / Carboximidamide / Carboxylic acid derivative / Carboxylic acid ester show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HGLWHYRZHMOCMC-CVEARBPZSA-N
- InChI
- InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
- IUPAC Name
- (1R)-2-[(diaminomethylidene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
- SMILES
- [H]N([H])C(=NC[C@H](OC(=O)C1=CN=CC=C1)C1=CC=C(C=C1)B1OC[C@@H](CO)O1)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6857688
- PubChem Substance
- 99443494
- ChemSpider
- 5257022
- ZINC
- ZINC000169748491
- PDBe Ligand
- 368
- PDB Entries
- 1zlr
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 0.162 mg/mL ALOGPS logP 0.92 ALOGPS logP 2.21 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 14.65 Chemaxon pKa (Strongest Basic) 11.23 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 142.28 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 96.08 m3·mol-1 Chemaxon Polarizability 40.43 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 Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9336 Blood Brain Barrier + 0.6545 Caco-2 permeable - 0.6128 P-glycoprotein substrate Non-substrate 0.5767 P-glycoprotein inhibitor I Non-inhibitor 0.8698 P-glycoprotein inhibitor II Non-inhibitor 0.8637 Renal organic cation transporter Non-inhibitor 0.6451 CYP450 2C9 substrate Non-substrate 0.8348 CYP450 2D6 substrate Non-substrate 0.7702 CYP450 3A4 substrate Non-substrate 0.6948 CYP450 1A2 substrate Non-inhibitor 0.703 CYP450 2C9 inhibitor Non-inhibitor 0.7422 CYP450 2D6 inhibitor Non-inhibitor 0.8611 CYP450 2C19 inhibitor Non-inhibitor 0.7159 CYP450 3A4 inhibitor Non-inhibitor 0.73 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7171 Ames test Non AMES toxic 0.5365 Carcinogenicity Non-carcinogens 0.8729 Biodegradation Not ready biodegradable 0.9882 Rat acute toxicity 2.4265 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9701 hERG inhibition (predictor II) Non-inhibitor 0.8031
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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- 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
- Molecular Weight
- 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