ContaminantDB: SSR180711

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:13:31 UTC

Update Date

2016-11-09 01:16:00 UTC

Accession Number

CHEM019515

Identification

Common Name

SSR180711

Class

Small Molecule

Description

SSR180711 is a drug that acts as a potent and selective partial agonist for the α7 subtype of neural nicotinic acetylcholine receptors. In animal studies, it shows nootropic effects and may be useful in the treatment of schizophrenia.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,4-Diazabicyclo(.2.2)nonane-4-carboxylic acid, 4-bromophenyl ester	MeSH
SSR-180711SSR-180711C	ChEMBL
(4-Bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid	Generator

Chemical Formula

C₁₄H₁₇BrN₂O₂

Average Molecular Mass

325.206 g/mol

Monoisotopic Mass

324.047 g/mol

CAS Registry Number

298198-52-4

IUPAC Name

4-bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

Traditional Name

4-bromophenyl 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate

SMILES

BrC1=CC=C(OC(=O)N2CCN3CCC2CC3)C=C1

InChI Identifier

InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2

InChI Key

RXLOZRCLQMJJLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
1,4-diazepane
Bromobenzene
Diazepane
Halobenzene
Aryl bromide
Aryl halide
Piperidine
Carbamic acid ester
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organobromide
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	1.76 g/L	ALOGPS
logP	2.42	ALOGPS
logP	2.32	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	7.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.77 m³·mol⁻¹	ChemAxon
Polarizability	30.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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-0509000000-5ebca2f8d261132f5a66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fi0-0902000000-904533e40c096dadf9ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fi0-0900000000-26b61a0b471ecfbb0a57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0409000000-4f25ddf0760352f0d0b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fk9-0903000000-30b907006941c760cc04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fk9-1900000000-1451c027022040d258d1	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

SSR-180,711

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9797360

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

SSR180711 (CHEM019515)

Structure for CHEM019515: SSR180711