General Information of the Compound
| Compound ID |
CP0859361
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9040663, 3
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C48H70ClN17O9
|
||||||||||||||||||
| Molecular Weight |
1064.651
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](CCN)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C48H70ClN17O9/c1-26(67)60-33(10-5-21-57-47(52)53)41(70)63-35-16-17-39(68)56-20-4-9-32(40(51)69)61-46(75)38(24-28-25-59-31-8-3-2-7-30(28)31)66-42(71)34(11-6-22-58-48(54)55)62-45(74)37(23-27-12-14-29(49)15-13-27)65-44(73)36(18-19-50)64-43(35)72/h2-3,7-8,12-15,25,32-38,59H,4-6,9-11,16-24,50H2,1H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,75)(H,62,74)(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WPNVZVWZWSOGOI-IQSCWYJSSA-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