ContaminantDB: YM218

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:28:19 UTC

Update Date

2016-11-09 01:16:03 UTC

Accession Number

CHEM019763

Identification

Common Name

YM218

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-4'-(4,4-Difluoro-5-(2-oxo-2-(4-piperidinopiperidino)ethylidene)-2,3,4,5-tetrahydro-1H-1-benzoazepine-1-carbonyl)-2-methyl-3-furanilide hemifumarate	MeSH
4'-(4,4-Difluoro-5-(2-oxo-2-(4-piperidinopiperidino)ethylidene)-2,3,4,5-tetrahydro-1H-1-benzoazepine-1-carbonyl)-2-methyl-3-furanilide	MeSH
(2E)-But-2-enedioate
bis(N-{4-[(5Z)-5-(2-{[1,4'-bipiperidine]-1'-yl}-2-oxoethylidene)-4,4-difluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide)

Chemical Formula

C₇₄H₈₀F₄N₈O₁₂

Average Molecular Mass

1349.492 g/mol

Monoisotopic Mass

1348.583 g/mol

CAS Registry Number

NOCAS_48176

IUPAC Name

(2E)-but-2-enedioic acid; bis(N-{4-[(5Z)-5-(2-{[1,4'-bipiperidine]-1'-yl}-2-oxoethylidene)-4,4-difluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide)

Traditional Name

bis(N-{4-[(5Z)-5-(2-{[1,4'-bipiperidine]-1'-yl}-2-oxoethylidene)-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl}-2-methylfuran-3-carboxamide); fumaric acid

SMILES

[H]\C(=C(\[H])C(O)=O)C(O)=O.[H]\C(C(=O)N1CCC(CC1)N1CCCCC1)=C1/C2=CC=CC=C2N(CCC1(F)F)C(=O)C1=CC=C(NC(=O)C2=C(C)OC=C2)C=C1.[H]\C(C(=O)N1CCC(CC1)N1CCCCC1)=C1/C2=CC=CC=C2N(CCC1(F)F)C(=O)C1=CC=C(NC(=O)C2=C(C)OC=C2)C=C1

InChI Identifier

InChI=1S/2C35H38F2N4O4.C4H4O4/c2*1-24-28(15-22-45-24)33(43)38-26-11-9-25(10-12-26)34(44)41-21-16-35(36,37)30(29-7-3-4-8-31(29)41)23-32(42)40-19-13-27(14-20-40)39-17-5-2-6-18-39;5-3(6)1-2-4(7)8/h2*3-4,7-12,15,22-23,27H,2,5-6,13-14,16-21H2,1H3,(H,38,43);1-2H,(H,5,6)(H,7,8)/b2*30-23-;2-1+

InChI Key

BJAABGGGEMTGDF-GWYARAEGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.016 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.55	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.1 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.03 m³·mol⁻¹	ChemAxon
Polarizability	67.3 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-c2f64c43f0724fd496bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-c2f64c43f0724fd496bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0009000000-c2f64c43f0724fd496bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-b2521151009f3fad262c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0009000000-b2521151009f3fad262c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0009000000-b2521151009f3fad262c	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

11982778

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

YM218 (CHEM019763)

Structure for CHEM019763: YM218