General Information of the Compound
| Compound ID |
CP0914205
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(6S,9S,12S,15S,18S,21R,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54R,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)-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-bis(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-27,39,60-triisobutyl-18-isopropyl-21,54-bis(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 |
C174H266N50O54S2
|
||||||||||||||||||
| Molecular Weight |
3986.472
|
||||||||||||||||||
| 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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](CS)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/C174H266N50O54S2/c1-15-86(10)136(179)166(273)204-108(24-16-17-57-175)170(277)223-62-22-29-125(223)164(271)201-105(49-54-132(238)239)142(249)195-89(13)169(276)222-61-21-28-124(222)163(270)191-76-130(235)196-103(48-53-131(236)237)146(253)215-119(74-135(244)245)151(258)194-88(12)141(248)217-121(78-226)171(278)224-63-23-30-126(224)165(272)202-107(51-56-134(242)243)148(255)200-106(50-55-133(240)241)149(256)206-111(65-83(4)5)153(260)213-117(72-128(177)233)158(265)218-122(79-279)161(268)211-115(70-94-37-45-99(231)46-38-94)156(263)209-113(68-92-33-41-97(229)42-34-92)150(257)193-87(11)140(247)216-120(77-225)160(267)208-110(64-82(2)3)152(259)198-101(26-19-59-189-173(183)184)145(252)212-116(71-95-75-187-81-192-95)157(264)210-114(69-93-35-43-98(230)44-36-93)155(262)207-112(66-84(6)7)154(261)214-118(73-129(178)234)159(266)219-123(80-280)162(269)220-137(85(8)9)167(274)221-138(90(14)227)168(275)203-102(27-20-60-190-174(185)186)143(250)199-104(47-52-127(176)232)147(254)197-100(25-18-58-188-172(181)182)144(251)205-109(139(180)246)67-91-31-39-96(228)40-32-91/h31-46,75,81-90,100-126,136-138,225-231,279-280H,15-30,47-74,76-80,175,179H2,1-14H3,(H2,176,232)(H2,177,233)(H2,178,234)(H2,180,246)(H,187,192)(H,191,270)(H,193,257)(H,194,258)(H,195,249)(H,196,235)(H,197,254)(H,198,259)(H,199,250)(H,200,255)(H,201,271)(H,202,272)(H,203,275)(H,204,273)(H,205,251)(H,206,256)(H,207,262)(H,208,267)(H,209,263)(H,210,264)(H,211,268)(H,212,252)(H,213,260)(H,214,261)(H,215,253)(H,216,247)(H,217,248)(H,218,265)(H,219,266)(H,220,269)(H,221,274)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H4,181,182,188)(H4,183,184,189)(H4,185,186,190)/t86-,87-,88-,89-,90+,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-,125-,126-,136-,137-,138-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
MQACKCNDXFSJOE-DFMMHBQMSA-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