ContaminantDB: Fidarestat

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:51:45 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019153

Identification

Common Name

Fidarestat

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
SNK 860	Kegg
Aldos	Kegg
SNK-860	MeSH
(2S,4S)-6-Fluoro-2',5'-dihydroxy-2,3-dihydrospiro[1-benzopyran-4,4'-imidazole]-2-carboximidate	Generator

Chemical Formula

C₁₂H₁₀FN₃O₄

Average Molecular Mass

279.224 g/mol

Monoisotopic Mass

279.066 g/mol

CAS Registry Number

136087-85-9

IUPAC Name

(2S,4S)-6-fluoro-2',5'-dihydroxy-2,3-dihydrospiro[1-benzopyran-4,4'-imidazole]-2-carboximidic acid

Traditional Name

aldos

SMILES

[H][C@]1(C[C@]2(N=C(O)N=C2O)C2=C(O1)C=CC(F)=C2)C(O)=N

InChI Identifier

InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1

InChI Key

WAAPEIZFCHNLKK-UFBFGSQYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Chromane
Benzopyran
1-benzopyran
5-monosubstituted hydantoin
Alkyl aryl ether
Ureide
N-acyl urea
Aryl fluoride
Aryl halide
Benzenoid
Dicarboximide
Carboxamide group
Urea
Primary carboxylic acid amide
Carbonic acid derivative
Ether
Azacycle
Carboxylic acid derivative
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	0.07 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-1.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	11.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.49 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.58 m³·mol⁻¹	ChemAxon
Polarizability	24.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-01q9-0090000000-3fae257ee51bf92433c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-0490000000-7237546c121eb82dee6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000j-5900000000-16806b0233b454400c70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-1c636e329ba70f5420ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p9-1190000000-e2e6ad5f12a8e6ccd7f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-5900000000-ccabc34eca721e84c377	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

DB02021

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

Fidarestat

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

160024

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

Fidarestat (CHEM019153)

Structure for CHEM019153: Fidarestat