ContaminantDB: Nafamostat mesylate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:30:40 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018757

Identification

Common Name

Nafamostat mesylate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FUT-175nafamostat mesylate	ChEMBL
Nafamostat mesilate	ChEMBL
FUT-175nafamostat mesylic acid	Generator
Nafamostat mesylic acid	Generator
Nafamostat mesilic acid	Generator
FUT-175	MeSH
Nafamostat	MeSH
Nafamostat dihydrochloride	MeSH
FUT 175	MeSH
6'-amidino-2-Naphthyl 4-guanidinobenzoate	MeSH
Nafamstat mesilate	MeSH

Chemical Formula

C₂₀H₂₁N₅O₅S

Average Molecular Mass

443.480 g/mol

Monoisotopic Mass

443.126 g/mol

CAS Registry Number

82956-11-4

IUPAC Name

6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate; methanesulfonic acid

Traditional Name

6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate; methanesulfonic acid

SMILES

CS(O)(=O)=O.NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C2C=C(C=CC2=C1)C(N)=N

InChI Identifier

InChI=1S/C19H17N5O2.CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);1H3,(H,2,3,4)

InChI Key

ZESSXQLDESEKGC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as guanidinobenzoic acids and derivatives. These are aromatic compounds containing a guanidine group linked to the benzene ring of a benzoic acid (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Guanidinobenzoic acids and derivatives

Alternative Parents

Substituents

Guanidinobenzoic acid or derivatives
Benzoate ester
Naphthalene
Benzoyl
Methanesulfonate
Alkanesulfonic acid
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Carboxylic acid ester
Guanidine
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.52	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	11.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.12 m³·mol⁻¹	ChemAxon
Polarizability	37.51 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-9b0c0adfeb0b96bd41d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000900000-9b0c0adfeb0b96bd41d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000900000-9b0c0adfeb0b96bd41d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-334f28abbb29dc2be9f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-334f28abbb29dc2be9f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000900000-334f28abbb29dc2be9f0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT002384

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9868041

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nafamostat mesylate (CHEM018757)

Structure for CHEM018757: Nafamostat mesylate