General Information of the Compound
| Compound ID |
CP0861305
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US8846601, 159
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H71N17O10
|
||||||||||||||||||
| Molecular Weight |
1058.216
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCNC(=O)CCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H71N17O10/c1-27(67)60-33(15-8-21-57-48(52)53)42(71)64-36-20-23-56-40(69)17-7-14-32(41(51)70)61-47(76)38(25-29-26-59-31-13-6-5-12-30(29)31)66-43(72)34(16-9-22-58-49(54)55)62-46(75)37(24-28-10-3-2-4-11-28)65-44(73)35(63-45(36)74)18-19-39(50)68/h2-6,10-13,26,32-38,59H,7-9,14-25H2,1H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,76)(H,62,75)(H,63,74)(H,64,71)(H,65,73)(H,66,72)(H4,52,53,57)(H4,54,55,58)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FSTDLRINZOKGRA-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