General Information of the Compound
| Compound ID |
CP0401094
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(4R)-3-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-1,3-thiazolidine-4-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C57H78N16O13S
|
||||||||||||||||||
| Molecular Weight |
1227.417
|
||||||||||||||||||
| 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]1CSCN1C(=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/C57H78N16O13S/c1-30(2)22-41(50(80)65-39(16-11-21-62-56(60)61-5)49(79)66-40(48(59)78)25-35-27-63-38-15-10-9-14-37(35)38)69-57(86)72-71-52(82)42(23-33-12-7-6-8-13-33)68-54(84)47(31(3)74)70-51(81)43(26-46(58)77)67-53(83)45-28-87-29-73(45)55(85)44(64-32(4)75)24-34-17-19-36(76)20-18-34/h6-10,12-15,17-20,27,30-31,39-45,47,63,74,76H,11,16,21-26,28-29H2,1-5H3,(H2,58,77)(H2,59,78)(H,64,75)(H,65,80)(H,66,79)(H,67,83)(H,68,84)(H,70,81)(H,71,82)(H3,60,61,62)(H2,69,72,86)/t31-,39+,40+,41+,42+,43+,44-,45+,47+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JCMJMXSBYAGRAE-BSOXWMAXSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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 | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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 ID: PT03721, KiSS-1 receptor