General Information of the Compound
Compound ID
CP0740587
Compound Name
ELAGOLIX SODIUM
    Show/Hide
Synonyms
5948VUI423
AC-29671
AKOS030524154
CS-0003317
D09336
DQYGXRQUFSRDCH-UQIIZPHYSA-M
Elagolix sodium
Elagolix sodium (USAN)
Elagolix sodium [USAN]
Elagolix sodium salt
HY-14369
KB-76766
KS-0000063K
MolPort-003-984-965
NBI 56418NA
NBI-56418 NA
NBI-56418-NA
SCHEMBL1641994
UNII-5948VUI423
VA12044
    Show/Hide
Structure
Formula
C32H29F5N3NaO5
Molecular Weight
653.58
Canonical SMILES
COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)[O-])c3ccccc3)c2=O)c1F.[Na+]
    Show/Hide
InChI
InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1
    Show/Hide
InChIKey
DQYGXRQUFSRDCH-UQIIZPHYSA-M
CAS
832720-36-2
Physicochemical Property
logP
1.20432
Rotatable Bonds
12
Heavy Atom Count
46
Polar Areas
105.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
46

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 24785956
SID: 49710387
ChEMBL ID
CHEMBL502182
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01836, Gonadotropin-releasing hormone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 1.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
Kd = 1.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Kd = 3.21 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02079, Gonadotropin-releasing hormone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01997, Gonadotropin-releasing hormone receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 4400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Elagolix sodium )
Drug Name Elagolix sodium
Company AbbVie
Indication
Endometriosis
Approved
Target(s)
Gonadotropin-releasing hormone receptor (GNRHR)
 Target Info 
Antagonist