General Information of the Compound
| Compound ID |
CP0559401
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]propanamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H54N8O10S2
|
||||||||||||||||||
| Molecular Weight |
823.008
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1COC
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C36H54N8O10S2/c1-4-20(2)31-35(52)40-24(11-12-28(37)46)32(49)41-26(17-29(38)47)33(50)42-27(36(53)44-14-5-6-22(44)18-54-3)19-56-55-15-13-30(48)39-25(34(51)43-31)16-21-7-9-23(45)10-8-21/h7-10,20,22,24-27,31,45H,4-6,11-19H2,1-3H3,(H2,37,46)(H2,38,47)(H,39,48)(H,40,52)(H,41,49)(H,42,50)(H,43,51)/t20-,22-,24-,25-,26-,27-,31-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MIDCBJMXHQZYDG-BDVREWPYSA-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