General Information of the Compound
| Compound ID |
CP0861325
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S,8S,14S,17S,20S)-14,17-dibenzyl-5-carbamoyl-8-isobutyl-15-methyl-7,10,13,16,19-pentaoxo-20-ureido-2-thia-6,9,12,15,18-pentaazadocosan-22-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C37H52N8O9S
|
||||||||||||||||||
| Molecular Weight |
784.937
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(N)=O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C37H52N8O9S/c1-22(2)17-26(33(50)42-25(32(38)49)15-16-55-4)41-30(46)21-40-35(52)29(19-24-13-9-6-10-14-24)45(3)36(53)28(18-23-11-7-5-8-12-23)43-34(51)27(20-31(47)48)44-37(39)54/h5-14,22,25-29H,15-21H2,1-4H3,(H2,38,49)(H,40,52)(H,41,46)(H,42,50)(H,43,51)(H,47,48)(H3,39,44,54)/t25-,26-,27-,28-,29-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TYNBXRQKWGGDOB-ZIUUJSQJSA-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: PT01199, Neuromedin-K receptor
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor