General Information of the Compound
| Compound ID |
CP0923293
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48R,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6R,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)-9-(carboxymethyl)-15-(hydroxymethyl)-6-(mercaptomethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24,57-bis(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)-30,51-bis(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39,60-tetraisobutyl-18-isopropyl-48-(mercaptomethyl)-45-methyl-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 |
C172H273N53O51S2
|
||||||||||||||||||
| Molecular Weight |
3963.53
|
||||||||||||||||||
| 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](CS)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](CS)C(=O)N[C@@H](C)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](CC(N)=O)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/C172H273N53O51S2/c1-17-86(12)133(177)163(271)206-106(27-18-19-55-173)167(275)224-61-25-33-123(224)161(269)203-103(48-52-129(236)237)139(247)196-89(15)166(274)223-60-24-32-122(223)160(268)192-75-128(235)197-120(78-277)159(267)217-117(73-132(242)243)147(255)194-88(14)138(246)219-119(77-227)168(276)225-62-26-34-124(225)162(270)204-105(50-54-131(240)241)145(253)202-104(49-53-130(238)239)146(254)208-109(64-82(4)5)149(257)215-115(71-126(175)233)154(262)200-99(29-21-57-189-170(181)182)142(250)212-113(69-93-39-45-97(231)46-40-93)152(260)220-121(79-278)158(266)195-87(13)137(245)218-118(76-226)157(265)211-108(63-81(2)3)148(256)199-100(30-22-58-190-171(183)184)143(251)214-114(70-94-74-187-80-193-94)153(261)213-112(68-92-37-43-96(230)44-38-92)151(259)209-110(65-83(6)7)150(258)216-116(72-127(176)234)155(263)210-111(66-84(8)9)156(264)221-134(85(10)11)164(272)222-135(90(16)228)165(273)205-101(31-23-59-191-172(185)186)140(248)201-102(47-51-125(174)232)144(252)198-98(28-20-56-188-169(179)180)141(249)207-107(136(178)244)67-91-35-41-95(229)42-36-91/h35-46,74,80-90,98-124,133-135,226-231,277-278H,17-34,47-73,75-79,173,177H2,1-16H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,178,244)(H,187,193)(H,192,268)(H,194,255)(H,195,266)(H,196,247)(H,197,235)(H,198,252)(H,199,256)(H,200,262)(H,201,248)(H,202,253)(H,203,269)(H,204,270)(H,205,273)(H,206,271)(H,207,249)(H,208,254)(H,209,259)(H,210,263)(H,211,265)(H,212,250)(H,213,261)(H,214,251)(H,215,257)(H,216,258)(H,217,267)(H,218,245)(H,219,246)(H,220,260)(H,221,264)(H,222,272)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H4,179,180,188)(H4,181,182,189)(H4,183,184,190)(H4,185,186,191)/t86-,87-,88-,89-,90+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,133-,134-,135-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OCLOFJJRIJNPFA-JHLYLVGNSA-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