General Information of the Compound
| Compound ID |
CP0811657
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(S)-4-((S)-2-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-24-((1H-imidazol-5-yl)methyl)-1,33-diamino-18-(2-amino-2-oxoethyl)-6-((3S,6S,9S,12S,21S,E)-21-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-6-(4-aminobutyl)-9-sec-butyl-3-isobutyl-12,21-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohenicos-16-en-12-ylcarbamoyl)-12-sec-butyl-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-27-((R)-1-hydroxyethyl)-1-imino-21-methyl-8,11,14,17,20,23,26,29,33-nonaoxo-2,7,10,13,16,19,22,25,28-nonaazatritriacontan-30-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C100H164N30O25
|
||||||||||||||||||
| Molecular Weight |
2186.597
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C100H164N30O25/c1-14-54(7)77(125-83(142)63(28-24-40-110-97(105)106)116-87(146)70(47-74(103)135)120-80(139)56(9)114-85(144)69(46-60-49-109-51-113-60)123-93(152)79(57(10)131)126-84(143)65(35-36-73(102)134)118-90(149)72-30-26-42-130(72)94(153)71(48-76(137)138)115-58(11)132)91(150)122-68(45-59-31-33-61(133)34-32-59)86(145)117-64(29-25-41-111-98(107)108)88(147)128-100(13)38-22-19-17-16-18-21-37-99(12,95(154)124-66(43-52(3)4)81(140)112-50-75(104)136)129-89(148)67(44-53(5)6)121-82(141)62(27-20-23-39-101)119-92(151)78(55(8)15-2)127-96(100)155/h16-17,31-34,49,51-57,62-72,77-79,131,133H,14-15,18-30,35-48,50,101H2,1-13H3,(H2,102,134)(H2,103,135)(H2,104,136)(H,109,113)(H,112,140)(H,114,144)(H,115,132)(H,116,146)(H,117,145)(H,118,149)(H,119,151)(H,120,139)(H,121,141)(H,122,150)(H,123,152)(H,124,154)(H,125,142)(H,126,143)(H,127,155)(H,128,147)(H,129,148)(H,137,138)(H4,105,106,110)(H4,107,108,111)/b17-16+/t54-,55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,99-,100-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CRIVOMIKZKRTDJ-PBYLTTTQSA-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