SynCED: SSR69071

Record Information

Version

1.0

Creation Date

2016-05-22 06:13:55 UTC

Update Date

2026-08-22 07:32:24 UTC

Accession Number

CHEM019521

Identification

Common Name

SSR69071

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-(9-(2-Piperidinoethoxy)-4-oxo-4H-pyrido(1,2-a)pyrimidin-2-yloxymethyl)-4-(1-methylethyl)-6-methoxy-1,2-benzisothiazol-3(2H)-one-1,1-dioxide	MeSH

Chemical Formula

C₂₇H₃₂N₄O₇S

Average Molecular Mass

556.630 g/mol

Monoisotopic Mass

556.199 g/mol

CAS Registry Number

344930-95-6

IUPAC Name

6-methoxy-2-[({4-oxo-9-[2-(piperidin-1-yl)ethoxy]-4H-pyrido[1,2-a]pyrimidin-2-yl}oxy)methyl]-4-(propan-2-yl)-2,3-dihydro-1λ⁶,2-benzothiazole-1,1,3-trione

Traditional Name

4-isopropyl-6-methoxy-2-[({4-oxo-9-[2-(piperidin-1-yl)ethoxy]pyrido[1,2-a]pyrimidin-2-yl}oxy)methyl]-1λ⁶,2-benzothiazole-1,1,3-trione

SMILES

COC1=CC(C(C)C)=C2C(=O)N(COC3=CC(=O)N4C=CC=C(OCCN5CCCCC5)C4=N3)S(=O)(=O)C2=C1

InChI Identifier

InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3

InChI Key

DRZXDZYWZSKFDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Pyridopyrimidine
1,2-benzothiazole
Anisole
Alkyl aryl ether
Pyrimidone
Piperidine
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Lactam
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Azacycle
Ether
Carboxylic acid derivative
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
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	0.016 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	118.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.62 m³·mol⁻¹	ChemAxon
Polarizability	58.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

9872438

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

SSR69071 (CHEM019521)

Structure for CHEM019521: SSR69071