General Information of the Compound
| Compound ID |
CP0944638
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-19-amino-10-(4-aminobutyl)-16-benzyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C41H51N9O7S2
|
||||||||||||||||||
| Molecular Weight |
846.049
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C41H51N9O7S2/c42-17-7-6-12-31-38(54)48-33(19-25-13-15-27(51)16-14-25)40(56)50-35(36(44)52)23-59-58-22-29(43)37(53)47-32(18-24-8-2-1-3-9-24)39(55)49-34(41(57)46-31)20-26-21-45-30-11-5-4-10-28(26)30/h1-5,8-11,13-16,21,29,31-35,45,51H,6-7,12,17-20,22-23,42-43H2,(H2,44,52)(H,46,57)(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t29-,31-,32-,33-,34-,35-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
AZRODSPSJRAKJT-LXOXETEGSA-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