ContaminantDB: Fananserin

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:55:49 UTC

Update Date

2016-11-09 01:15:57 UTC

Accession Number

CHEM019223

Identification

Common Name

Fananserin

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-(4-Fluorophenyl)-1-piperazinyl)propyl)-2H-naphth(1,8-CD)isothiazole 1,1-dioxide	MeSH
Fananserine	MeSH

Chemical Formula

C₂₃H₂₄FN₃O₂S

Average Molecular Mass

425.520 g/mol

Monoisotopic Mass

425.157 g/mol

CAS Registry Number

127625-29-0

IUPAC Name

3-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2λ⁶-thia-3-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4,6,8(12),9-pentaene-2,2-dione

Traditional Name

fananserin

SMILES

FC1=CC=C(C=C1)N1CCN(CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)CC1

InChI Identifier

InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2

InChI Key

VGIGHGMPMUCLIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonamide
Naphthalene sulfonamide
1-naphthalene sulfonic acid or derivatives
Phenylpiperazine
N-arylpiperazine
1,2-benzothiazole
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Fluorobenzene
Halobenzene
N-alkylpiperazine
Aryl fluoride
Organosulfonic acid amide
Piperazine
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organic oxide
Organohalogen compound
Amine
Organofluoride
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen 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	0.023 g/L	ALOGPS
logP	3.78	ALOGPS
logP	3.66	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	7.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.83 m³·mol⁻¹	ChemAxon
Polarizability	45.47 Å³	ChemAxon
Number of Rings	5	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	splash10-004i-0040900000-6c8ca663f43b04787c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-1290200000-b67a5bf032ad66398fb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-6930000000-fda072c2a3ac5149a766	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-59e7781c5cb68b5eff10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fmi-0762900000-bebd2a401f7c90ecc63e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f96-4930000000-6396906a29604598bd50	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

60785

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

Fananserin (CHEM019223)

Structure for CHEM019223: Fananserin