N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE

Identification

Name
N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE
Accession Number
DB07212
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 319.3572
Monoisotopic: 319.132076803
Chemical Formula
C19H17N3O2
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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
o-Toluamides / Benzamides / Ortho cresols / Benzoyl derivatives / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Secondary carboxylic acid amides / Carboximidamides / Carboxamidines / Organopnictogen compounds
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Amidine / Aromatic homopolycyclic compound / Benzamide / Benzoic acid or derivatives / Benzoyl / Carboxamide group / Carboximidamide / Carboxylic acid amidine
show 16 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
NNGZRCYXFBHMRM-UHFFFAOYSA-N
InChI
InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)
IUPAC Name
N-(7-carbamimidoylnaphthalen-1-yl)-3-hydroxy-2-methylbenzamide
SMILES
CC1=C(O)C=CC=C1C(=O)NC1=C2C=C(C=CC2=CC=C1)C(N)=N

References

General References
Not Available
PubChem Compound
6852140
PubChem Substance
99443683
ChemSpider
5254597
ZINC
ZINC000038189525
PDBe Ligand
709
PDB Entries
1zsj

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 Solubility0.0227 mg/mLALOGPS
logP2.41ALOGPS
logP2.76ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.23ChemAxon
pKa (Strongest Basic)11.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.2 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity106.74 m3·mol-1ChemAxon
Polarizability34.4 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9856
Blood Brain Barrier+0.9374
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5934
P-glycoprotein inhibitor INon-inhibitor0.931
P-glycoprotein inhibitor IINon-inhibitor0.9301
Renal organic cation transporterNon-inhibitor0.848
CYP450 2C9 substrateNon-substrate0.5984
CYP450 2D6 substrateNon-substrate0.6863
CYP450 3A4 substrateNon-substrate0.5507
CYP450 1A2 substrateInhibitor0.8092
CYP450 2C9 inhibitorNon-inhibitor0.7661
CYP450 2D6 inhibitorNon-inhibitor0.8733
CYP450 2C19 inhibitorNon-inhibitor0.6884
CYP450 3A4 inhibitorNon-inhibitor0.7197
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7034
Ames testAMES toxic0.821
CarcinogenicityNon-carcinogens0.7245
BiodegradationNot ready biodegradable0.9579
Rat acute toxicity2.6059 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9916
hERG inhibition (predictor II)Non-inhibitor0.8379
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 15:19 / Updated on June 12, 2020 10:52

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