General Information of the Compound
Compound ID |
CP0374916
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Compound Name |
18-[[4-[[(1S)-4-[[(1S)-4-[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]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure |
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Formula |
C190H294N46O60
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Molecular Weight |
4182.704
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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)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCNC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(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
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InChI |
InChI=1S/C190H294N46O60/c1-18-105(10)156(182(287)211-108(13)161(266)220-134(87-114-90-203-119-51-40-39-50-117(114)119)172(277)222-130(83-102(4)5)173(278)232-154(103(6)7)180(285)219-121(54-44-77-202-189(195)196)164(269)204-92-144(248)212-120(53-43-76-201-188(193)194)163(268)207-95-153(262)263)234-174(279)132(84-111-46-33-31-34-47-111)223-169(274)126(67-73-151(258)259)218-168(273)122(52-41-42-74-199-147(251)99-296-81-80-295-79-78-200-141(245)69-63-127(185(290)291)215-143(247)70-64-128(186(292)293)214-142(246)56-45-75-198-140(244)55-37-29-27-25-23-21-19-20-22-24-26-28-30-38-57-148(252)253)216-160(265)107(12)209-159(264)106(11)210-167(272)125(62-68-139(192)243)213-145(249)93-205-165(270)123(65-71-149(254)255)217-170(275)129(82-101(2)3)221-171(276)131(86-113-58-60-116(242)61-59-113)224-177(282)136(96-237)227-179(284)138(98-239)228-181(286)155(104(8)9)233-176(281)135(89-152(260)261)225-178(283)137(97-238)229-184(289)158(110(15)241)235-175(280)133(85-112-48-35-32-36-49-112)226-183(288)157(109(14)240)231-146(250)94-206-166(271)124(66-72-150(256)257)230-187(294)190(16,17)236-162(267)118(191)88-115-91-197-100-208-115/h31-36,39-40,46-51,58-61,90-91,100-110,118,120-138,154-158,203,237-242H,18-30,37-38,41-45,52-57,62-89,92-99,191H2,1-17H3,(H2,192,243)(H,197,208)(H,198,244)(H,199,251)(H,200,245)(H,204,269)(H,205,270)(H,206,271)(H,207,268)(H,209,264)(H,210,272)(H,211,287)(H,212,248)(H,213,249)(H,214,246)(H,215,247)(H,216,265)(H,217,275)(H,218,273)(H,219,285)(H,220,266)(H,221,276)(H,222,277)(H,223,274)(H,224,282)(H,225,283)(H,226,288)(H,227,284)(H,228,286)(H,229,289)(H,230,294)(H,231,250)(H,232,278)(H,233,281)(H,234,279)(H,235,280)(H,236,267)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,290,291)(H,292,293)(H4,193,194,201)(H4,195,196,202)/t105-,106-,107-,108-,109+,110+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,154-,155-,156-,157-,158-/m0/s1
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InChIKey |
VKBZFAJZXDQUEW-OJYSWUSYSA-N
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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
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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 |
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Table of Molecular Bioactivities Related to the Compound