General Information of the Compound
| Compound ID |
CP0578396
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(9R,12S,15S,21S,27S,30S,33S,36S,39S,42S,45R,48R,51S,54S,60S)-60-acetamido-36-(2-amino-2-oxoethyl)-39-(4-carbamimidamidobutyl)-48-(carboxymethyl)-27-[(1R)-1-hydroxyethyl]-30-(hydroxymethyl)-12,33-bis(1H-indol-3-ylmethyl)-42-(2-methylsulfanylethyl)-4,11,14,20,26,29,32,35,38,41,44,47,50,53,59,65,68-heptadecaoxo-51-(pyridin-2-ylmethyl)-7,62,71-trithia-1,3,10,13,19,25,28,31,34,37,40,43,46,49,52,58,66-heptadecazahexacyclo[43.22.5.13,66.015,19.021,25.054,58]triheptacontane-9-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C95H129N25O25S4
|
||||||||||||||||||
| Molecular Weight |
2149.495
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)NC1=O)[C@@H](C)O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C95H129N25O25S4/c1-51(122)79-93(143)120-32-14-23-73(120)92(142)119-31-13-22-72(119)90(140)109-63(38-54-43-102-59-19-7-5-17-57(54)59)83(133)113-70(94(144)145)47-149-36-27-77(127)117-49-115-48-116(50-117)76(126)26-35-148-46-69(103-52(2)123)91(141)118-30-12-21-71(118)89(139)110-64(39-55-15-8-10-28-99-55)84(134)108-66(41-78(128)129)86(136)112-68(45-147-34-25-75(115)125)88(138)105-61(24-33-146-3)81(131)104-60(20-9-11-29-100-95(97)98)80(130)107-65(40-74(96)124)85(135)106-62(82(132)111-67(44-121)87(137)114-79)37-53-42-101-58-18-6-4-16-56(53)58/h4-8,10,15-19,28,42-43,51,60-73,79,101-102,121-122H,9,11-14,20-27,29-41,44-50H2,1-3H3,(H2,96,124)(H,103,123)(H,104,131)(H,105,138)(H,106,135)(H,107,130)(H,108,134)(H,109,140)(H,110,139)(H,111,132)(H,112,136)(H,113,133)(H,114,137)(H,128,129)(H,144,145)(H4,97,98,100)/t51-,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72+,73+,79+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VOELDLLOLMESNM-OBWZYNEFSA-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 | |||||||||||||||||||
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