General Information of the Compound
| Compound ID |
CP0194001
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
Show/Hide
|
||||||||||||||||||
| Synonyms |
(1R,4S,7S,10R,13R,16S)-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone
157351-81-0
AC1NSKCE
GTPL3901
MEN-10627
MEN10627
cyc(2beta-5beta)(Met-Asp-Trp-Phe-Dap-Leu)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C38H48N8O7S
|
||||||||||||||||||
| Molecular Weight |
760.918
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29-,30-,31-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CFDNUNSOUUFTQO-HPMAGDRPSA-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
Clinical Information about the Compound