ContaminantDB: Ponalrestat

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:16:21 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018473

Identification

Common Name

Ponalrestat

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetate	Generator
ICI-128436ponalrestat	ChEMBL
2-[3-[(4-bromo-2-Fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate	Generator
Ponalrestat	MeSH
3-(4-bromo-2-Fluorobenzyl)-3,4-dihydro-4-oxo-3H-phthalazin-1-ylacetic acid	MeSH
Statil	MeSH

Chemical Formula

C₁₇H₁₂BrFN₂O₃

Average Molecular Mass

391.196 g/mol

Monoisotopic Mass

390.002 g/mol

CAS Registry Number

72702-95-5

IUPAC Name

2-{3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-3,4-dihydrophthalazin-1-yl}acetic acid

Traditional Name

ponalrestat

SMILES

OC(=O)CC1=NN(CC2=C(F)C=C(Br)C=C2)C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)

InChI Key

LKBFFDOJUKLQNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phthalazinones

Alternative Parents

Substituents

Phthalazinone
Bromobenzene
Fluorobenzene
Pyridazinone
Halobenzene
Aryl bromide
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridazine
Heteroaromatic compound
Lactam
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organobromide
Organofluoride
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	0.02 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.59	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.69 m³·mol⁻¹	ChemAxon
Polarizability	33.35 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	splash10-006x-0009000000-5586407f824fc3ebf639	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0009000000-55ca85393fe278ab5184	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004r-1902000000-252f452d3d048b8def13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-e3bfc638308f5a30e21b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-0109000000-4915bd89b2caa554f84d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0912000000-5ad707799028b1ebdfe4	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

Not Available

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

5278

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

Ponalrestat (CHEM018473)

Structure for CHEM018473: Ponalrestat