General Information of the Compound
| Compound ID |
CP0911732
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,51S,55S,58S,64S,67S,70S,73S,76S,79S,82S,85S,88S)-73-((1H-indol-3-yl)methyl)-3-acetamido-92-amino-45-(3-amino-3-oxopropyl)-15,79,85-tris(4-aminobutyl)-12,48-di-sec-butyl-6,30-bis(2-carboxyethyl)-27,39,82-tris(3-guanidinopropyl)-70-((R)-1-hydroxyethyl)-21,58,67,76-tetrakis(hydroxymethyl)-18,33-diisobutyl-9,36-diisopropyl-42,51,55-trimethyl-64-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,56,59,62,65,68,71,74,77,80,83,86-octacosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,57,60,63,66,69,72,75,78,81,84,87-octacosaazadononacontane-1,88-dicarboxylic acid
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| Formula |
C144H248N44O43S
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| Molecular Weight |
3315.9
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)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)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
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| InChI |
InChI=1S/C144H248N44O43S/c1-19-75(11)112(138(227)164-78(14)116(205)160-63-77(13)115(204)180-100(67-189)118(207)161-66-106(197)167-95(51-59-232-18)128(217)182-103(70-192)135(224)188-114(80(16)193)140(229)179-99(62-82-64-159-84-35-22-21-34-83(82)84)132(221)183-102(69-191)134(223)171-86(36-23-27-52-145)122(211)170-90(42-33-58-158-144(154)155)123(212)169-87(37-24-28-53-146)124(213)176-96(141(230)231)39-26-30-55-148)186-130(219)92(43-47-104(149)195)168-117(206)79(15)163-120(209)89(41-32-57-157-143(152)153)174-136(225)110(73(7)8)185-133(222)98(61-72(5)6)178-127(216)93(45-49-108(200)201)172-121(210)85(40-31-56-156-142(150)151)166-105(196)65-162-119(208)101(68-190)181-131(220)97(60-71(3)4)177-125(214)88(38-25-29-54-147)175-139(228)113(76(12)20-2)187-137(226)111(74(9)10)184-129(218)94(46-50-109(202)203)173-126(215)91(165-81(17)194)44-48-107(198)199/h21-22,34-35,64,71-80,85-103,110-114,159,189-193H,19-20,23-33,36-63,65-70,145-148H2,1-18H3,(H2,149,195)(H,160,205)(H,161,207)(H,162,208)(H,163,209)(H,164,227)(H,165,194)(H,166,196)(H,167,197)(H,168,206)(H,169,212)(H,170,211)(H,171,223)(H,172,210)(H,173,215)(H,174,225)(H,175,228)(H,176,213)(H,177,214)(H,178,216)(H,179,229)(H,180,204)(H,181,220)(H,182,217)(H,183,221)(H,184,218)(H,185,222)(H,186,219)(H,187,226)(H,188,224)(H,198,199)(H,200,201)(H,202,203)(H,230,231)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t75-,76-,77-,78-,79-,80+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-,114-/m0/s1
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| InChIKey |
JKCZBKIWAWVSRH-PWOTTZORSA-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