General Information of the Compound
| Compound ID |
CP0944628
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,87S,96S,E)-9-((1H-imidazol-5-yl)methyl)-72-((1H-indol-3-yl)methyl)-21-(2-amino-2-oxoethyl)-3-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-57,81-bis(4-aminobutyl)-63-benzyl-66,78-di-sec-butyl-33,42,45,48,60,69-hexakis(2-carboxyethyl)-24-(carboxymethyl)-110-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-15,36-bis(4-hydroxybenzyl)-12,18,30-tris((R)-1-hydroxyethyl)-39,75-diisobutyl-27-isopropyl-51,54,108-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,93,98,105-hentriacontaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,92,97,104-hentriacontaazadecahect-108-ene-1,87,96-tricarboxylic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C186H271N39O62
|
||||||||||||||||||
| Molecular Weight |
4045.425
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C186H271N39O62/c1-19-95(10)151(179(276)209-115(39-28-31-71-187)161(258)196-87-139(236)203-124(184(281)282)41-30-34-74-193-136(233)63-54-125(185(283)284)202-137(234)42-25-22-33-73-192-135(232)62-44-94(9)43-53-111-156(254)149-112(89-287-186(149)285)97(12)157(111)286-18)222-174(271)127(76-92(5)6)213-172(269)131(80-106-84-194-114-38-27-26-37-110(106)114)216-169(266)122(60-69-146(248)249)210-180(277)152(96(11)20-2)223-175(272)129(77-103-35-23-21-24-36-103)215-167(264)121(59-68-145(246)247)206-164(261)116(40-29-32-72-188)204-159(256)99(14)199-158(255)98(13)200-163(260)118(56-65-142(240)241)205-165(262)119(57-66-143(242)243)207-166(263)120(58-67-144(244)245)208-170(267)126(75-91(3)4)212-171(268)128(78-104-45-49-108(229)50-46-104)214-168(265)123(61-70-147(250)251)211-182(279)155(102(17)228)225-178(275)150(93(7)8)221-177(274)133(83-148(252)253)217-173(270)132(82-134(190)231)219-183(280)154(101(16)227)224-176(273)130(79-105-47-51-109(230)52-48-105)218-181(278)153(100(15)226)220-140(237)88-197-162(259)117(55-64-141(238)239)201-138(235)86-195-160(257)113(189)81-107-85-191-90-198-107/h21,23-24,26-27,35-38,43,45-52,84-85,90-93,95-96,98-102,113,115-133,150-155,194,226-230,254H,19-20,22,25,28-34,39-42,44,53-83,86-89,187-189H2,1-18H3,(H2,190,231)(H,191,198)(H,192,232)(H,193,233)(H,195,257)(H,196,258)(H,197,259)(H,199,255)(H,200,260)(H,201,235)(H,202,234)(H,203,236)(H,204,256)(H,205,262)(H,206,261)(H,207,263)(H,208,267)(H,209,276)(H,210,277)(H,211,279)(H,212,268)(H,213,269)(H,214,265)(H,215,264)(H,216,266)(H,217,270)(H,218,278)(H,219,280)(H,220,237)(H,221,274)(H,222,271)(H,223,272)(H,224,273)(H,225,275)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,281,282)(H,283,284)/b94-43+/t95-,96-,98-,99-,100+,101+,102+,113-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,150-,151-,152-,153-,154-,155-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
QFRZSZHGAQQQJZ-LWDBPSPESA-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