General Information of the Compound
| Compound ID |
CP0965261
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,5S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S)-2-((2S,5S,8S,11S,14S,17S,23S,24R)-11-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-19-(2-aminoethylsulfonyl)-23-carbamoyl-24-hydroxy-14,17-diisobutyl-5-isopropyl-3,6,9,12,15,21-hexaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-38-((2S,5S,8S,11S,17S,20S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2,20-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-5-(3-amino-3-oxopropyl)-29-(4-aminobutyl)-20-(carboxymethyl)-11,14-bis(3-guanidinopropyl)-26,35-bis(4-hydroxybenzyl)-17,32-bis(hydroxymethyl)-23-isobutyl-9-(methylsulfonyl)-4,7,13,16,19,22,25,28,31,34,37-undecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane-1,39-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C154H234N44O49S2
|
||||||||||||||||||
| Molecular Weight |
3549.959
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)S(C)(=O)=O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C154H234N44O49S2/c1-77(2)53-91(69-198(249(246,247)52-49-156)71-121(213)194-126(81(9)203)129(161)220)173-136(227)102(54-78(3)4)179-140(231)108(60-88-65-169-96-31-20-19-30-94(88)96)184-135(226)101(44-47-118(160)210)178-150(241)125(80(7)8)195-144(235)106(56-84-25-15-13-16-26-84)183-141(232)109(62-122(214)215)185-134(225)100(43-46-117(159)209)174-120(212)70-197(248(12,244)245)68-89(29-23-50-167-153(162)163)172-132(223)98(33-24-51-168-154(164)165)176-148(239)114(74-201)191-143(234)111(64-124(218)219)186-137(228)103(55-79(5)6)180-138(229)104(58-86-34-38-92(206)39-35-86)181-133(224)97(32-21-22-48-155)175-147(238)113(73-200)190-139(230)105(59-87-36-40-93(207)41-37-87)182-142(233)110(63-123(216)217)187-149(240)115(75-202)192-152(243)128(83(11)205)196-145(236)107(57-85-27-17-14-18-28-85)188-151(242)127(82(10)204)193-119(211)67-170-131(222)99(42-45-116(158)208)177-146(237)112(72-199)189-130(221)95(157)61-90-66-166-76-171-90/h13-20,25-28,30-31,34-41,65-66,76-83,89,91,95,97-115,125-128,169,199-207H,21-24,29,32-33,42-64,67-75,155-157H2,1-12H3,(H2,158,208)(H2,159,209)(H2,160,210)(H2,161,220)(H,166,171)(H,170,222)(H,172,223)(H,173,227)(H,174,212)(H,175,238)(H,176,239)(H,177,237)(H,178,241)(H,179,231)(H,180,229)(H,181,224)(H,182,233)(H,183,232)(H,184,226)(H,185,225)(H,186,228)(H,187,240)(H,188,242)(H,189,221)(H,190,230)(H,191,234)(H,192,243)(H,193,211)(H,194,213)(H,195,235)(H,196,236)(H,214,215)(H,216,217)(H,218,219)(H4,162,163,167)(H4,164,165,168)/t81-,82-,83-,89+,91+,95+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,125+,126+,127+,128+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OTKMVUQTRQFYKO-CPXJOBDESA-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