U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C17H19N3OS
Molecular Weight 313.419
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NELONICLINE

SMILES

c1ccc(cc1)-c2nnc(O[C@]3([H])[C@@]4([H])C[C@@]5([H])C[C@]3([H])CN(C5)C4)s2

InChI

InChIKey=QZDCYUCETTWCMO-OFTMQHFLSA-N
InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2/t11-,13-,14+,15+

HIDE SMILES / InChI

Molecular Formula C17H19N3OS
Molecular Weight 313.419
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 3 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 04:30:26 UTC 2021
Edited
by admin
on Sat Jun 26 04:30:26 UTC 2021
Record UNII
WX8LOM674D
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NELONICLINE
INN   WHO-DD  
INN  
Official Name English
NELONICLINE [INN]
Common Name English
(3R,4S,5S)-4-((5-PHENYL-1,3,4-THIADIAZOL-2-YL)OXY)-1-AZAADAMANTANE
Systematic Name English
NELONICLINE [WHO-DD]
Common Name English
Code System Code Type Description
ChEMBL
CHEMBL3545231
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
PRIMARY
CAS
1620388-44-4
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
NON-SPECIFIC STEREOCHEMISTRY
PUBCHEM
24795933
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
PRIMARY
FDA UNII
WX8LOM674D
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
PRIMARY
CAS
1026134-63-3
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
PRIMARY
INN
9998
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
PRIMARY
CAS
1026687-03-5
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
ALTERNATIVE
NCI_THESAURUS
C170209
Created by admin on Sat Jun 26 04:30:26 UTC 2021 , Edited by admin on Sat Jun 26 04:30:26 UTC 2021
PRIMARY
Related Record Type Details
METABOLIC ENZYME -> SUBSTRATE
100% conversion to M1
MAJOR
SALT/SOLVATE -> PARENT
TARGET -> AGONIST
ALPHA 7 IN VITRO DATA: Ki = 27 +/- 0.9 nM
METABOLIC ENZYME -> SUBSTRATE
EXCRETED UNCHANGED
URINE
METABOLIC ENZYME -> SUBSTRATE
10% conversion to M1
EXCRETED UNCHANGED
FECAL
METABOLIC ENZYME -> SUBSTRATE
100% conversion to M1
MAJOR
METABOLIC ENZYME -> SUBSTRATE
2.1% conversion to M1
METABOLIC ENZYME -> SUBSTRATE
MAJOR
METABOLIC ENZYME -> SUBSTRATE
3.2% conversion to M1
Related Record Type Details
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Tmax PHARMACOKINETIC SINGLE ORAL DOSE

Biological Half-life PHARMACOKINETIC SINGLE ORAL DOSE