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

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Identification

Generic Name
N-(7-CARBAMIMIDOYL-NAPHTHALEN-1-YL)-3-HYDROXY-2-METHYL-BENZAMIDE
DrugBank Accession Number
DB07212
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 319.3572
Monoisotopic: 319.132076803
Chemical Formula
C19H17N3O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 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
show 3 more
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
Affected organisms
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

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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
logP2.77Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.23Chemaxon
pKa (Strongest Basic)11.24Chemaxon
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/MSsplash10-0fki-0509000000-d13fac5f232f231d5ffa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0393000000-edb1be911838fd8dbfbc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0819000000-5e930107c03f1e548a5b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05r0-5894000000-828e4902f56927a77be4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-4931000000-68813b5eddbf1e907540
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-5960000000-1459def652514df5dba7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-172.65822
predicted
DeepCCS 1.0 (2019)
[M+H]+175.01622
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.86256
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Coagulation factor XI
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Factor XI triggers the middle phase of the intrinsic pathway of blood coagulation by activating factor IX
Specific Function
heparin binding
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52