General Information of the Compound
| Compound ID |
CP0946257
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[[2-[4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxymethyl]triazol-1-yl]acetyl]amino]propanoylamino]-4-amino-4-oxobutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C171H268N42O55
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| Molecular Weight |
3792.264
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| Canonical SMILES |
C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
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| InChI |
InChI=1S/C171H268N42O55/c1-22-85(13)137(163(263)195-104(40-50-135(238)239)147(247)191-103(39-49-134(236)237)150(250)205-115(75-214)160(260)194-99(35-45-124(176)223)148(248)202-113(70-127(179)226)154(254)192-98(34-44-123(175)222)144(244)187-96(32-42-121(173)220)142(242)189-100(36-46-131(230)231)145(245)186-95(26-24-25-60-172)141(241)201-112(69-126(178)225)155(255)193-101(37-47-132(232)233)146(246)188-97(33-43-122(174)221)143(243)190-102(38-48-133(234)235)149(249)197-106(63-81(5)6)151(251)196-105(140(181)240)62-80(3)4)208-157(257)107(64-82(7)8)198-161(261)116(76-215)206-152(252)110(67-90-72-182-79-184-90)204-164(264)138(86(14)23-2)209-158(258)108(65-83(9)10)199-162(262)117(77-216)207-165(265)139(87(15)217)210-159(259)109(66-89-27-29-92(219)30-28-89)200-156(256)114(71-128(180)227)203-153(253)111(68-125(177)224)185-129(228)54-61-183-130(229)74-213-73-91(211-212-213)78-267-166(266)171-57-51-93(84(11)12)136(171)94-31-41-119-168(19)55-53-120(268-88(16)218)167(17,18)118(168)52-56-170(119,21)169(94,20)58-59-171/h27-30,72-73,79-83,85-87,93-120,136-139,214-217,219H,11,22-26,31-71,74-78,172H2,1-10,12-21H3,(H2,173,220)(H2,174,221)(H2,175,222)(H2,176,223)(H2,177,224)(H2,178,225)(H2,179,226)(H2,180,227)(H2,181,240)(H,182,184)(H,183,229)(H,185,228)(H,186,245)(H,187,244)(H,188,246)(H,189,242)(H,190,243)(H,191,247)(H,192,254)(H,193,255)(H,194,260)(H,195,263)(H,196,251)(H,197,249)(H,198,261)(H,199,262)(H,200,256)(H,201,241)(H,202,248)(H,203,253)(H,204,264)(H,205,250)(H,206,252)(H,207,265)(H,208,257)(H,209,258)(H,210,259)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)/t85-,86-,87+,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,136+,137-,138-,139-,168-,169+,170+,171-/m0/s1
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| InChIKey |
UQHSXVSYGBICJR-YUUTZFAKSA-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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Map of Molecular Bioactivity Related to the Compound
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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