GBR-12879 DIMESYLATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C28H30F2N2O.2CH4O3S
Molecular Weight	640.759
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CS(O)(=O)=O.CS(O)(=O)=O.FC1=CC=C(C=C1)C(OCCN2CCN(C\C=C\C3=CC=CC=C3)CC2)C4=CC=C(F)C=C4

InChI

InChIKey=GETNYSZHXJZOLF-RDRKJGRWSA-N

InChI=1S/C28H30F2N2O.2CH4O3S/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;2*1-5(2,3)4/h1-15,28H,16-22H2;2*1H3,(H,2,3,4)/b7-4+;;

HIDE SMILES / InChI

Molecular Formula	C28H30F2N2O
Molecular Weight	448.5474
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	CH4O3S
Molecular Weight	96.106
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Potency
Mu opioid receptor 221 Target ID: CHEMBL233 Sources: https://www.ncbi.nlm.nih.gov/pubmed/11585444	Binding Agent 1064	2690.0 nM [IC50]
Kappa opioid receptor 108 Target ID: CHEMBL237 Sources: https://www.ncbi.nlm.nih.gov/pubmed/11585444	Binding Agent 1064	1770.0 nM [IC50]
Dopamine transporter 180 Target ID: CHEMBL338 Sources: https://www.ncbi.nlm.nih.gov/pubmed/18393401	Inhibitor 8297	0.9 nM [Ki]
Serotonin transporter 178 Target ID: CHEMBL313 Sources: https://www.ncbi.nlm.nih.gov/pubmed/18393401	Inhibitor 8297	140.0 nM [Ki]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:14:02 GMT 2023` Edited by `admin` on `Sat Dec 16 10:14:02 GMT 2023`
Record UNII	9B7G9F1T4T
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

GBR-12879 DIMESYLATE

Common Name

English

PIPERAZINE, 1-(2-(BIS(4-FLUOROPHENYL)METHOXY)ETHYL)-4-(3-PHENYL-2-PROPENYL)-, DIMETHANESULFONATE

Systematic Name

English

PIPERAZINE, 1-(2-(BIS(4-FLUOROPHENYL)METHOXY)ETHYL)-4-(3-PHENYL-2-PROPEN-1-YL)-, METHANESULFONATE (1:2)

Systematic Name

English

GBR-13069

Code

English

Code System Code Type Description

CAS

77862-93-2

Created by admin on Sat Dec 16 10:14:02 GMT 2023 , Edited by admin on Sat Dec 16 10:14:02 GMT 2023

PRIMARY

EPA CompTox

DTXSID10273940

Created by admin on Sat Dec 16 10:14:02 GMT 2023 , Edited by admin on Sat Dec 16 10:14:02 GMT 2023

PRIMARY

PUBCHEM

6439447

Created by admin on Sat Dec 16 10:14:02 GMT 2023 , Edited by admin on Sat Dec 16 10:14:02 GMT 2023

PRIMARY

FDA UNII

9B7G9F1T4T

Created by admin on Sat Dec 16 10:14:02 GMT 2023 , Edited by admin on Sat Dec 16 10:14:02 GMT 2023

PRIMARY

Related Record Type Details


					VNS6D6QMEP

GBR-12879

PARENT -> SALT/SOLVATE

Related Record Type Details


					VNS6D6QMEP

GBR-12879

ACTIVE MOIETY