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Details

Stereochemistry RACEMIC
Molecular Formula C7H9NO2.ClH
Molecular Weight 175.613
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Gabaculine, hydrochloride, (±)-

SMILES

Cl.NC1CC(=CC=C1)C(O)=O

InChI

InChIKey=OBZFLUDUSNCZKL-UHFFFAOYSA-N
InChI=1S/C7H9NO2.ClH/c8-6-3-1-2-5(4-6)7(9)10;/h1-3,6H,4,8H2,(H,9,10);1H

HIDE SMILES / InChI

Molecular Formula C7H9NO2
Molecular Weight 139.1519
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
1.8 µM [IC50]
Substance Class Chemical
Created
by admin
on Sat Dec 16 19:28:29 GMT 2023
Edited
by admin
on Sat Dec 16 19:28:29 GMT 2023
Record UNII
C3VM79824Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Gabaculine, hydrochloride, (±)-
Common Name English
1,3-Cyclohexadiene-1-carboxylic acid, 5-amino-, hydrochloride
Systematic Name English
1,3-Cyclohexadiene-1-carboxylic acid, 5-amino-, hydrochloride (1:1)
Systematic Name English
1,3-Cyclohexadiene-1-carboxylic acid, 5-amino-, hydrochloride, (±)-
Systematic Name English
5-Amino-1,3-cyclohexadiene-1-carboxylic acid hydrochloride
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID10974965
Created by admin on Sat Dec 16 19:28:29 GMT 2023 , Edited by admin on Sat Dec 16 19:28:29 GMT 2023
PRIMARY
FDA UNII
C3VM79824Q
Created by admin on Sat Dec 16 19:28:29 GMT 2023 , Edited by admin on Sat Dec 16 19:28:29 GMT 2023
PRIMARY
PUBCHEM
198382
Created by admin on Sat Dec 16 19:28:29 GMT 2023 , Edited by admin on Sat Dec 16 19:28:29 GMT 2023
PRIMARY
CAS
59556-17-1
Created by admin on Sat Dec 16 19:28:29 GMT 2023 , Edited by admin on Sat Dec 16 19:28:29 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
ENANTIOMER -> RACEMATE