ContaminantDB: SSR161421

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:14:15 UTC

Update Date

2016-11-09 01:16:00 UTC

Accession Number

CHEM019525

Identification

Common Name

SSR161421

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
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidate	Generator
4-Methoxy-N-(4-benzylamino-3-cyanoquinolin-2-yl)benzamide	MeSH

Chemical Formula

C₂₅H₂₀N₄O₂

Average Molecular Mass

408.461 g/mol

Monoisotopic Mass

408.159 g/mol

CAS Registry Number

NOCAS_47374

IUPAC Name

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidic acid

Traditional Name

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzenecarboximidic acid

SMILES

COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N

InChI Identifier

InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)

InChI Key

FFHQNQNMELQOEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Benzamide
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Aralkylamine
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Aminopyridine
Imidolactam
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carbonitrile
Ether
Carboxylic acid derivative
Nitrile
Azacycle
Secondary amine
Organopnictogen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	0.0051 g/L	ALOGPS
logP	4.53	ALOGPS
logP	5.44	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.31	ChemAxon
pKa (Strongest Basic)	0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.57 m³·mol⁻¹	ChemAxon
Polarizability	45.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-5966000000-7a828a1540e1232e55b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0aor-2592000000-f43c13f2aaccf59424f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-002n-9400000000-c6802ff49dbe8108946e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-6900000000-6af8f663ead0ae3b9535	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-0025900000-9f90d60ab61e94cd27cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0a4i-0000900000-5ed16c5fc97d493151de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000i-6900000000-59041db1a1d6cbc62b19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-002n-9400000000-fb956cb7690a3865ae2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0900200000-0400a7964686bc667ebe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4i-0000900000-1152cf203d77b5a05460	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-000i-0900000000-d82978ec007893289264	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-000i-1900000000-c5960f3a65533e723dc1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-01b9-2295000000-676ae22b6212eedacb86	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0aor-2592000000-b44eb950a9da247b13ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-01b9-2295000000-20a8188dcdc168f67e56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-067i-4950000000-f9e247896ef7038300de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0api-3890000000-6e4c52bd16cde8d6501d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-067i-4950000000-e9683acb881e895a61b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-7095800000-1e77eb57148f7e45b05e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9133000000-bb99147fdf62d75eaa11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9010000000-1e451841e837b2b462e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0203900000-2a96d559478fe14b1268	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3529800000-0f4e3dbd0c3feb1b578e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9752000000-7eba40f874f114b3450d	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

HMDB0258468

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

8376996

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

SSR161421 (CHEM019525)

Structure for CHEM019525: SSR161421