General Information of the Compound
Compound ID
CP0875171
Compound Name
(S)-2-((R)-2-((R)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-(1H-indol-3-yl)propanamido)-N1-((8S,11S,17S,20S,21R)-8-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-17-benzyl-21-hydroxy-3-imino-11-isobutyl-10,13,16,19-tetraoxo-2,4,9,12,14,15,18-heptaazadocosan-20-yl)succinamide
    Show/Hide
Synonyms
(5S)-6-[6-[(1E,3R,5Z)-3-Hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol
(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol
1,5-Hexanediol, 6-(6-(3-hydroxy-1,5-undecadienyl)-2-pyridinyl)-,
119477-85-9
6-(6-(3-Hydroxy-1,5-undecadien-1-yl)-2-pyridinyl)-1,5-hexanediol
AC1O6A9C
GTPL3325
SCHEMBL1894359
SR-01000946976
SR-01000946976-1
TAK-683
U 75302
U-75302
U75302
ZINC4489632
    Show/Hide
Structure
Formula
C64H83N17O13
Molecular Weight
1298.474
Canonical SMILES
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
    Show/Hide
InChI
InChI=1S/C64H83N17O13/c1-34(2)26-48(57(88)73-46(20-13-25-69-63(67)68-5)56(87)74-47(55(66)86)29-39-32-70-44-18-11-9-16-42(39)44)78-64(94)81-80-61(92)50(27-37-14-7-6-8-15-37)77-62(93)54(35(3)82)79-60(91)52(31-53(65)85)76-59(90)51(30-40-33-71-45-19-12-10-17-43(40)45)75-58(89)49(72-36(4)83)28-38-21-23-41(84)24-22-38/h6-12,14-19,21-24,32-35,46-52,54,70-71,82,84H,13,20,25-31H2,1-5H3,(H2,65,85)(H2,66,86)(H,72,83)(H,73,88)(H,74,87)(H,75,89)(H,76,90)(H,77,93)(H,79,91)(H,80,92)(H3,67,68,69)(H2,78,81,94)/t35-,46+,47+,48+,49-,50+,51-,52+,54+/m1/s1
    Show/Hide
InChIKey
BDPDXFSIFWZPCE-PHOVXGMNSA-N
Physicochemical Property
logP
-0.95053
Rotatable Bonds
33
Heavy Atom Count
94
Polar Areas
480.06
Hydrogen Bond Donor Count
19
Hydrogen Bond Acceptor Count
14
Complexity
94

"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: 49787129
ChEMBL ID
CHEMBL3314224
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: PT02017, KiSS-1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 0.33 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.036 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000389 CHO-DXB11
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.33 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT03721, KiSS-1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 1.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.069 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000389 CHO-DXB11
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1.3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( TAK-683 )
Drug Name TAK-683
Company Takeda
Indication
Prostate cancer
Discontinued in Phase 1
Allergy
Terminated
Target(s)
Leukotriene B4 receptor 1 (LTB4R)
 Target Info 
Antagonist
G-protein coupled receptor 54 (KISS1R)
 Target Info 
Agonist