General Information of the Compound
| Compound ID |
CP0867773
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
US9040663, 108
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H69N17O11
|
||||||||||||||||||
| Molecular Weight |
1084.21
|
||||||||||||||||||
| 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(C#N)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H69N17O11/c1-27(68)61-34(10-5-21-58-49(53)54)43(73)64-36-16-18-40(69)57-20-4-9-33(42(52)72)62-48(78)39(24-30-26-60-32-8-3-2-7-31(30)32)67-44(74)35(11-6-22-59-50(55)56)63-47(77)38(23-28-12-14-29(25-51)15-13-28)66-46(76)37(65-45(36)75)17-19-41(70)71/h2-3,7-8,12-15,26,33-39,60H,4-6,9-11,16-24H2,1H3,(H2,52,72)(H,57,69)(H,61,68)(H,62,78)(H,63,77)(H,64,73)(H,65,75)(H,66,76)(H,67,74)(H,70,71)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SGUVFNPIWOHUMT-OFDRTADWSA-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