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Details

Stereochemistry ACHIRAL
Molecular Formula C11H14N4O2S2
Molecular Weight 298.384
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NESTIFYLLINE

SMILES

CN1C2=C(N(CC3SCCS3)C=N2)C(=O)N(C)C1=O

InChI

InChIKey=HIQUBRAKVZRBRW-UHFFFAOYSA-N
InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

HIDE SMILES / InChI

Molecular Formula C11H14N4O2S2
Molecular Weight 298.384
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Nestifylline [ABC 99] is a methylxanthine derivative that was at the preclinical stage of development with ABC for the treatment of asthma. ABC 99 has been studied in the animal to evaluate its pharmacological activity. This compound was found to have antibronchospastic activity in vitro and in vivo markedly greater than aminophylline. The new compound also had moderate antitussic properties and was an active mucoregulator. ABC 99 acts as an intestinal muscle relaxant, but it has no cardiovascular, urinary, or CNS side effects. The mechanism of ABC 99 could be explained by its inhibition of guinea-pig lung phosphodiesterases and affinity for adenosine receptors, particularly A2 receptors. ABC 99 was observed to have marked anti-inflammatory activity in a series of experimental trials involving the principal mediators of inflammation (PAF, histamine, serotonin, LTC4-like substances, etc). ABC 99 is of particular interest in the treatment of respiratory disorders involving obstructive inflammation and bronchial hypersensitivity.

Approval Year

PubMed

PubMed

TitleDatePubMed
In vivo anti-inflammatory activity of 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylxanthine.
1990
Kinetic and metabolic studies of 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylxanthine in the rat.
1990
Pharmacological and toxicological activities of a new methylxanthine derivative [7-(1,3-dithiolan-2-ylmethyl)1,3-dimethylxanthine] with antibronchospastic and mucoregulatory properties.
1990
Metabolism of 7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylxanthine by rat liver microsomes. Diastereoselective metabolism of the 1,3-dithiolane ring.
1991 Mar-Apr

Sample Use Guides

Rats: Nestifylline was administered orally at doses of 10, 30 and 100 mg/kg for the serum kinetic studies.
Route of Administration: Oral
Substance Class Chemical
Created
by admin
on Fri Dec 15 16:24:55 GMT 2023
Edited
by admin
on Fri Dec 15 16:24:55 GMT 2023
Record UNII
52915ASM3D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NESTIFYLLINE
INN  
INN  
Official Name English
nestifylline [INN]
Common Name English
7-(1,3-DITHIOLAN-2-YLMETHYL)THEOPHYLLINE
Systematic Name English
Classification Tree Code System Code
NCI_THESAURUS C744
Created by admin on Fri Dec 15 16:24:56 GMT 2023 , Edited by admin on Fri Dec 15 16:24:56 GMT 2023
NCI_THESAURUS C319
Created by admin on Fri Dec 15 16:24:56 GMT 2023 , Edited by admin on Fri Dec 15 16:24:56 GMT 2023
Code System Code Type Description
ChEMBL
CHEMBL2107133
Created by admin on Fri Dec 15 16:24:55 GMT 2023 , Edited by admin on Fri Dec 15 16:24:55 GMT 2023
PRIMARY
NCI_THESAURUS
C66234
Created by admin on Fri Dec 15 16:24:56 GMT 2023 , Edited by admin on Fri Dec 15 16:24:56 GMT 2023
PRIMARY
EPA CompTox
DTXSID40151505
Created by admin on Fri Dec 15 16:24:55 GMT 2023 , Edited by admin on Fri Dec 15 16:24:55 GMT 2023
PRIMARY
INN
6730
Created by admin on Fri Dec 15 16:24:55 GMT 2023 , Edited by admin on Fri Dec 15 16:24:55 GMT 2023
PRIMARY
EVMPD
SUB09209MIG
Created by admin on Fri Dec 15 16:24:55 GMT 2023 , Edited by admin on Fri Dec 15 16:24:55 GMT 2023
PRIMARY
PUBCHEM
65931
Created by admin on Fri Dec 15 16:24:56 GMT 2023 , Edited by admin on Fri Dec 15 16:24:56 GMT 2023
PRIMARY
SMS_ID
100000084179
Created by admin on Fri Dec 15 16:24:56 GMT 2023 , Edited by admin on Fri Dec 15 16:24:56 GMT 2023
PRIMARY
CAS
116763-36-1
Created by admin on Fri Dec 15 16:24:55 GMT 2023 , Edited by admin on Fri Dec 15 16:24:55 GMT 2023
PRIMARY
FDA UNII
52915ASM3D
Created by admin on Fri Dec 15 16:24:55 GMT 2023 , Edited by admin on Fri Dec 15 16:24:55 GMT 2023
PRIMARY
Related Record Type Details
ACTIVE MOIETY