General Information of the Compound
| Compound ID |
CP0914206
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39S,42S,45R,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-57-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-24,45-bis(mercaptomethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C179H278N52O53S2
|
||||||||||||||||||
| Molecular Weight |
4070.638
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C179H278N52O53S2/c1-16-91(12)140(183)170(279)211-113(26-17-18-60-180)174(283)230-66-24-32-130(230)168(277)208-110(52-57-136(244)245)145(254)201-93(14)173(282)229-65-23-31-129(229)167(276)198-80-134(241)202-108(51-56-135(242)243)150(259)222-124(78-139(250)251)154(263)200-92(13)144(253)224-126(82-233)175(284)231-67-25-33-131(231)169(278)209-112(54-59-138(248)249)152(261)207-111(53-58-137(246)247)153(262)213-116(69-87(4)5)156(265)221-123(77-133(182)240)162(271)205-105(28-20-62-195-177(187)188)148(257)217-119(73-96-36-44-101(236)45-37-96)159(268)218-121(75-98-40-48-103(238)49-41-98)160(269)226-128(84-286)166(275)223-125(81-232)164(273)215-115(68-86(2)3)155(264)204-106(29-21-63-196-178(189)190)149(258)220-122(76-99-79-193-85-199-99)161(270)219-120(74-97-38-46-102(237)47-39-97)158(267)214-117(70-88(6)7)157(266)225-127(83-285)165(274)216-118(71-89(8)9)163(272)227-141(90(10)11)171(280)228-142(94(15)234)172(281)210-107(30-22-64-197-179(191)192)146(255)206-109(50-55-132(181)239)151(260)203-104(27-19-61-194-176(185)186)147(256)212-114(143(184)252)72-95-34-42-100(235)43-35-95/h34-49,79,85-94,104-131,140-142,232-238,285-286H,16-33,50-78,80-84,180,183H2,1-15H3,(H2,181,239)(H2,182,240)(H2,184,252)(H,193,199)(H,198,276)(H,200,263)(H,201,254)(H,202,241)(H,203,260)(H,204,264)(H,205,271)(H,206,255)(H,207,261)(H,208,277)(H,209,278)(H,210,281)(H,211,279)(H,212,256)(H,213,262)(H,214,267)(H,215,273)(H,216,274)(H,217,257)(H,218,268)(H,219,270)(H,220,258)(H,221,265)(H,222,259)(H,223,275)(H,224,253)(H,225,266)(H,226,269)(H,227,272)(H,228,280)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H4,185,186,194)(H4,187,188,195)(H4,189,190,196)(H4,191,192,197)/t91-,92-,93-,94+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,140-,141-,142-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UGKFSSBBYAXUQT-AABRIRABSA-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