General Information of the Compound
| Compound ID |
CP0411466
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
18-[[4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C186H291N45O57
|
||||||||||||||||||
| Molecular Weight |
4069.632
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C186H291N45O57/c1-18-106(10)154(180(281)208-109(13)159(260)215-133(87-115-90-200-120-51-40-39-50-118(115)120)170(271)217-129(83-103(4)5)171(272)227-152(104(6)7)178(279)214-122(54-44-73-199-185(191)192)162(263)201-92-141(241)209-121(53-43-72-198-184(189)190)161(262)204-95-151(256)257)229-172(273)131(84-112-46-33-31-34-47-112)218-167(268)127(65-69-149(252)253)213-166(267)123(52-41-42-70-195-144(244)99-287-80-79-286-77-75-197-145(245)100-288-81-78-285-76-74-196-140(240)56-45-71-194-139(239)55-37-29-27-25-23-21-19-20-22-24-26-28-30-38-57-146(246)247)211-158(259)108(12)206-157(258)107(11)207-165(266)126(62-66-138(188)238)210-142(242)93-202-163(264)124(63-67-147(248)249)212-168(269)128(82-102(2)3)216-169(270)130(86-114-58-60-117(237)61-59-114)219-175(276)135(96-232)222-177(278)137(98-234)223-179(280)153(105(8)9)228-174(275)134(89-150(254)255)220-176(277)136(97-233)224-182(283)156(111(15)236)230-173(274)132(85-113-48-35-32-36-49-113)221-181(282)155(110(14)235)226-143(243)94-203-164(265)125(64-68-148(250)251)225-183(284)186(16,17)231-160(261)119(187)88-116-91-193-101-205-116/h31-36,39-40,46-51,58-61,90-91,101-111,119,121-137,152-156,200,232-237H,18-30,37-38,41-45,52-57,62-89,92-100,187H2,1-17H3,(H2,188,238)(H,193,205)(H,194,239)(H,195,244)(H,196,240)(H,197,245)(H,201,263)(H,202,264)(H,203,265)(H,204,262)(H,206,258)(H,207,266)(H,208,281)(H,209,241)(H,210,242)(H,211,259)(H,212,269)(H,213,267)(H,214,279)(H,215,260)(H,216,270)(H,217,271)(H,218,268)(H,219,276)(H,220,277)(H,221,282)(H,222,278)(H,223,280)(H,224,283)(H,225,284)(H,226,243)(H,227,272)(H,228,275)(H,229,273)(H,230,274)(H,231,261)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,189,190,198)(H4,191,192,199)/t106-,107-,108-,109-,110+,111+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155-,156-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ONXCFKSOOOXRBY-TWCKCCQDSA-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