General Information of the Compound
| Compound ID |
CP0955887
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| Compound Name |
(3S,6S,9S,13S,16S,19S,22S,25S,28S,31S,34S,40S,43S,46S,49S,52S,55S,58S)-3-((4S,7S,10S,13S,16S,19S,22S,25S,28S)-13-((1H-indol-3-yl)methyl)-32-amino-10,19,25-tris(4-aminobutyl)-28-carbamoyl-22-(3-guanidinopropyl)-7,16-bis(hydroxymethyl)-4-(2-(methylthio)ethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazadotriacontylcarbamoyl)-58-acetamido-16-(3-amino-3-oxopropyl)-28,46-bis(4-aminobutyl)-6,13,49-tri-sec-butyl-31,40,55-tris(2-carboxyethyl)-22,34-bis(3-guanidinopropyl)-43-isobutyl-25,52-diisopropyl-9,19-dimethyl-5,8,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-4,7,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahexacontane-1,60-dicarboxylic acid
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| Formula |
C153H265N47O43S
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| Molecular Weight |
3483.156
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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](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(=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)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C153H265N47O43S/c1-17-82(10)121(146(239)172-73-85(13)125(218)198-122(83(11)18-2)149(242)191-101(50-56-115(209)210)128(221)174-76-113(206)178-106(60-70-244-16)138(231)194-109(77-201)144(237)185-95(42-25-31-64-157)134(227)193-108(72-88-74-171-90-38-21-20-37-89(88)90)143(236)195-110(78-202)145(238)184-94(41-24-30-63-156)132(225)183-99(47-36-69-170-153(166)167)133(226)181-93(40-23-29-62-155)131(224)179-91(124(161)217)39-22-28-61-154)199-141(234)103(48-54-111(160)204)180-126(219)86(14)175-129(222)98(46-35-68-169-152(164)165)189-147(240)119(80(6)7)196-139(232)97(44-27-33-66-159)182-137(230)104(52-58-117(213)214)187-130(223)92(45-34-67-168-151(162)163)177-112(205)75-173-127(220)100(49-55-114(207)208)186-142(235)107(71-79(4)5)192-135(228)96(43-26-32-65-158)190-150(243)123(84(12)19-3)200-148(241)120(81(8)9)197-140(233)105(53-59-118(215)216)188-136(229)102(176-87(15)203)51-57-116(211)212/h20-21,37-38,74,79-86,91-110,119-123,171,201-202H,17-19,22-36,39-73,75-78,154-159H2,1-16H3,(H2,160,204)(H2,161,217)(H,172,239)(H,173,220)(H,174,221)(H,175,222)(H,176,203)(H,177,205)(H,178,206)(H,179,224)(H,180,219)(H,181,226)(H,182,230)(H,183,225)(H,184,238)(H,185,237)(H,186,235)(H,187,223)(H,188,229)(H,189,240)(H,190,243)(H,191,242)(H,192,228)(H,193,227)(H,194,231)(H,195,236)(H,196,232)(H,197,233)(H,198,218)(H,199,234)(H,200,241)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)/t82-,83-,84-,85-,86-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
VCFOMLFCGWFRGJ-XZSQRVCUSA-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