General Information of the Compound
| Compound ID |
CP0847693
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3R,6S,9S,12S,25aS)-3-benzyl-6-(3-carbamimidamidopropyl)-9-(1H-indol-3-ylmethyl)-1,4,7,10,18,21-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,21H,23H,24H,25H,25aH-pyrrolo[2,1-l]1,4,7,10,13,18-hexaazacyclotricosane-12-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H53N11O7
|
||||||||||||||||||
| Molecular Weight |
811.945
|
||||||||||||||||||
| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)/C=C\C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H53N11O7/c42-36(55)29-14-6-7-19-45-34(53)17-18-35(54)52-21-9-16-33(52)40(59)51-31(22-25-10-2-1-3-11-25)38(57)49-30(15-8-20-46-41(43)44)37(56)50-32(39(58)48-29)23-26-24-47-28-13-5-4-12-27(26)28/h1-5,10-13,17-18,24,29-33,47H,6-9,14-16,19-23H2,(H2,42,55)(H,45,53)(H,48,58)(H,49,57)(H,50,56)(H,51,59)(H4,43,44,46)/b18-17-/t29-,30-,31+,32-,33-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HIYNTZOLQGBWSI-UMUKCYKMSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor