General Information of the Compound
| Compound ID |
CP0951809
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9040663, 113
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C48H68ClN17O10
|
||||||||||||||||||
| Molecular Weight |
1078.634
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCNC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2Cl)NC(=O)[C@H](CC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C48H68ClN17O10/c1-25(67)60-32(13-7-19-57-47(52)53)41(71)62-33-14-6-18-56-39(69)17-16-31(40(51)70)61-44(74)36(22-27-24-59-30-12-5-3-10-28(27)30)64-42(72)34(15-8-20-58-48(54)55)63-45(75)35(21-26-9-2-4-11-29(26)49)65-46(76)37(23-38(50)68)66-43(33)73/h2-5,9-12,24,31-37,59H,6-8,13-23H2,1H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,76)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t31-,32-,33-,34-,35+,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DCOSVJTYYUGOGC-VWUVXGKKSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor