General Information of the Compound
| Compound ID |
CP0966433
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| Compound Name |
(3S,6S,10S,14S,17S,20S,24S,28S,31S,34S,37S,40S,43S,46S,52S)-3-((4S,7S,10S,13S,16S,20S,23S,26S,29S)-13-((1H-indol-3-yl)methyl)-33-amino-26-(4-aminobutyl)-4-butyl-29-carbamoyl-23-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-20-methyl-2,5,8,11,14,17,21,24,27-nonaoxo-3-oxa-6,9,12,15,18,22,25,28-octaazatritriacontylcarbamoyl)-52-((S)-2-acetamido-4-methylpentanamido)-17-(5-acetamidopentyl)-28,40-bis(4-aminobutyl)-14-sec-butyl-43-(2-carboxyethyl)-34,46-bis(3-guanidinopropyl)-37-isopropyl-6,10,20,24,31-pentamethyl-5,9,13,16,19,23,27,30,33,36,39,42,45,48,51-pentadecaoxo-4,8,12,15,18,22,26,29,32,35,38,41,44,47,50-pentadecaazatetrapentacontane-1,54-dicarboxylic acid
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| Formula |
C139H240N42O39
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| Molecular Weight |
3123.704
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| Canonical SMILES |
CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C139H240N42O39/c1-17-19-46-103(133(216)178-102(72-183)132(215)181-111(82(14)184)136(219)176-100(62-85-68-155-87-37-23-22-36-86(85)87)131(214)177-101(71-182)122(205)159-67-80(12)116(199)168-95(45-35-60-154-139(149)150)126(209)171-91(41-26-30-55-142)125(208)166-88(112(144)195)38-24-28-53-140)220-108(194)70-162-121(204)96(47-50-105(188)189)169-117(200)79(11)66-157-114(197)77(9)64-160-134(217)110(75(7)18-2)180-129(212)92(39-21-20-32-57-151-83(15)185)167-115(198)78(10)65-156-113(196)76(8)63-158-119(202)89(40-25-29-54-141)170-118(201)81(13)163-123(206)94(44-34-59-153-138(147)148)175-135(218)109(74(5)6)179-128(211)93(42-27-31-56-143)172-127(210)98(49-52-107(192)193)174-124(207)90(43-33-58-152-137(145)146)165-104(187)69-161-120(203)97(48-51-106(190)191)173-130(213)99(61-73(3)4)164-84(16)186/h22-23,36-37,68,73-82,88-103,109-111,155,182-184H,17-21,24-35,38-67,69-72,140-143H2,1-16H3,(H2,144,195)(H,151,185)(H,156,196)(H,157,197)(H,158,202)(H,159,205)(H,160,217)(H,161,203)(H,162,204)(H,163,206)(H,164,186)(H,165,187)(H,166,208)(H,167,198)(H,168,199)(H,169,200)(H,170,201)(H,171,209)(H,172,210)(H,173,213)(H,174,207)(H,175,218)(H,176,219)(H,177,214)(H,178,216)(H,179,211)(H,180,212)(H,181,215)(H,188,189)(H,190,191)(H,192,193)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t75-,76-,77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,109-,110-,111-/m0/s1
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| InChIKey |
KWPIPLBFKGEFHO-SZNDWURRSA-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