General Information of the Compound
| Compound ID |
CP0571338
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-45-(carboxymethyl)-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-12,30-bis(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-48-(naphthalen-1-ylmethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C101H136N24O25S4
|
||||||||||||||||||
| Molecular Weight |
2214.61
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=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)NC(=O)[C@H](CCSC)NC(=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](Cc3cccc4ccccc34)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C101H136N24O25S4/c1-6-54(2)84-97(146)115-70(42-60-46-107-65-25-12-10-23-63(60)65)90(139)118-76(100(149)150)50-154-39-32-82(132)123-52-121-51-122(53-123)81(131)31-38-153-49-75(108-56(4)128)98(147)124-34-16-27-77(124)95(144)114-68(40-58-20-15-19-57-18-7-8-21-61(57)58)88(137)113-72(44-83(133)134)92(141)117-74(48-152-37-30-80(121)130)94(143)110-67(29-36-151-5)87(136)109-66(26-13-14-33-105-101(103)104)86(135)112-71(43-79(102)129)91(140)111-69(41-59-45-106-64-24-11-9-22-62(59)64)89(138)116-73(47-126)93(142)120-85(55(3)127)99(148)125-35-17-28-78(125)96(145)119-84/h7-12,15,18-25,45-46,54-55,66-78,84-85,106-107,126-127H,6,13-14,16-17,26-44,47-53H2,1-5H3,(H2,102,129)(H,108,128)(H,109,136)(H,110,143)(H,111,140)(H,112,135)(H,113,137)(H,114,144)(H,115,146)(H,116,138)(H,117,141)(H,118,139)(H,119,145)(H,120,142)(H,133,134)(H,149,150)(H4,103,104,105)/t54-,55+,66-,67-,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78-,84-,85-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RSZCHEQCLHMGAA-QLQAUNQJSA-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