General Information of the Compound
| Compound ID |
CP0845710
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(5S,8S,14S,17S,20S)-14,17-dibenzyl-5-carbamoyl-8-isobutyl-20-(2-methoxy-2-oxoacetamido)-15-methyl-7,10,13,16,19-pentaoxo-2-thia-6,9,12,15,18-pentaazadocosan-22-oic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C39H53N7O11S
|
||||||||||||||||||
| Molecular Weight |
827.958
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C39H53N7O11S/c1-23(2)18-27(34(51)43-26(33(40)50)16-17-58-5)42-31(47)22-41-36(53)30(20-25-14-10-7-11-15-25)46(3)38(55)29(19-24-12-8-6-9-13-24)45-35(52)28(21-32(48)49)44-37(54)39(56)57-4/h6-15,23,26-30H,16-22H2,1-5H3,(H2,40,50)(H,41,53)(H,42,47)(H,43,51)(H,44,54)(H,45,52)(H,48,49)/t26-,27-,28-,29-,30-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MRYARPAVKVJRIQ-IIZANFQQSA-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