General Information of the Compound
| Compound ID |
CP0861253
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9040663, 75
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C48H67F2N17O10
|
||||||||||||||||||
| Molecular Weight |
1080.169
|
||||||||||||||||||
| 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](Cc2ccc(F)c(F)c2)NC(=O)[C@H](CC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C48H67F2N17O10/c1-24(68)61-32(9-5-17-58-47(53)54)41(72)63-33-10-4-16-57-39(70)15-14-31(40(52)71)62-45(76)36(21-26-23-60-30-8-3-2-7-27(26)30)66-42(73)34(11-6-18-59-48(55)56)64-44(75)35(20-25-12-13-28(49)29(50)19-25)65-46(77)37(22-38(51)69)67-43(33)74/h2-3,7-8,12-13,19,23,31-37,60H,4-6,9-11,14-18,20-22H2,1H3,(H2,51,69)(H2,52,71)(H,57,70)(H,61,68)(H,62,76)(H,63,72)(H,64,75)(H,65,77)(H,66,73)(H,67,74)(H4,53,54,58)(H4,55,56,59)/t31-,32-,33-,34-,35+,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZSWPGAPVLVMTJG-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