(1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate

Identification

Name
(1R)-2-[(Diaminomethylene)amino]-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate
Accession Number
DB07023
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 384.194
Monoisotopic: 384.160500268
Chemical Formula
C18H21BN4O5
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCoagulation factor XINot AvailableHumans
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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
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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

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[[email protected]](OC(=O)C1=CN=CC=C1)C1=CC=C(C=C1)B1OC[[email protected]@H](CO)O1)N([H])[H]

References

General References
Not Available
PubChem Compound
6857688
PubChem Substance
99443494
ChemSpider
5257022
ZINC
ZINC000169748491
PDBe Ligand
368
PDB Entries
1zlr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.162 mg/mLALOGPS
logP0.92ALOGPS
logP2.21ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)14.65ChemAxon
pKa (Strongest Basic)11.23ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area142.28 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity96.08 m3·mol-1ChemAxon
Polarizability40.43 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9336
Blood Brain Barrier+0.6545
Caco-2 permeable-0.6128
P-glycoprotein substrateNon-substrate0.5767
P-glycoprotein inhibitor INon-inhibitor0.8698
P-glycoprotein inhibitor IINon-inhibitor0.8637
Renal organic cation transporterNon-inhibitor0.6451
CYP450 2C9 substrateNon-substrate0.8348
CYP450 2D6 substrateNon-substrate0.7702
CYP450 3A4 substrateNon-substrate0.6948
CYP450 1A2 substrateNon-inhibitor0.703
CYP450 2C9 inhibitorNon-inhibitor0.7422
CYP450 2D6 inhibitorNon-inhibitor0.8611
CYP450 2C19 inhibitorNon-inhibitor0.7159
CYP450 3A4 inhibitorNon-inhibitor0.73
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7171
Ames testNon AMES toxic0.5365
CarcinogenicityNon-carcinogens0.8729
BiodegradationNot ready biodegradable0.9882
Rat acute toxicity2.4265 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9701
hERG inhibition (predictor II)Non-inhibitor0.8031
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on June 12, 2020 10:52

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