General Information of the Compound
| Compound ID |
CP0969265
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[(3S,6R,21R,24S,27S,30S,33S,36S)-21-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-6-yl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C110H166N34O28S2
|
||||||||||||||||||
| Molecular Weight |
2476.882
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C110H166N34O28S2/c1-8-57(4)88(103(168)131-69(28-18-40-124-110(118)119)105(170)142-41-20-31-79(142)101(166)140-87(56(2)3)102(167)127-50-81(149)129-68(27-17-39-123-109(116)117)93(158)132-70(90(113)155)44-61-22-10-9-11-23-61)139-82(150)51-126-92(157)67(26-16-38-122-108(114)115)130-97(162)76-53-174-55-84(152)121-37-15-14-36-120-83(151)54-173-52-75(137-95(160)73(48-85(153)154)135-100(165)78-30-21-43-144(78)107(172)86(112)59(6)145)98(163)136-74(47-80(111)148)106(171)143-42-19-29-77(143)99(164)128-58(5)91(156)133-72(46-63-49-125-66-25-13-12-24-65(63)66)94(159)134-71(45-62-32-34-64(147)35-33-62)96(161)141-89(60(7)146)104(169)138-76/h9-13,22-25,32-35,49,56-60,67-79,86-89,125,145-147H,8,14-21,26-31,36-48,50-55,112H2,1-7H3,(H2,111,148)(H2,113,155)(H,120,151)(H,121,152)(H,126,157)(H,127,167)(H,128,164)(H,129,149)(H,130,162)(H,131,168)(H,132,158)(H,133,156)(H,134,159)(H,135,165)(H,136,163)(H,137,160)(H,138,169)(H,139,150)(H,140,166)(H,141,161)(H,153,154)(H4,114,115,122)(H4,116,117,123)(H4,118,119,124)/t57-,58-,59+,60+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-,88-,89-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YIYKKJGLIVTGPE-TVLCQNLISA-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 | |||||||||||||||||||
| 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