General Information of the Compound
| Compound ID |
CP0911990
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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)-46-(4-aminobutyl)-6,13,49-tri-sec-butyl-31,55-bis(2-carboxyethyl)-22,34-bis(3-guanidinopropyl)-40-(hydroxymethyl)-28,43-diisobutyl-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 |
C151H262N46O42S
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| Molecular Weight |
3426.104
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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)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/C151H262N46O42S/c1-19-81(12)119(144(235)169-70-84(15)123(214)195-120(82(13)20-2)147(238)186-98(48-53-113(205)206)125(216)170-72-112(204)175-103(57-66-240-18)136(227)191-108(75-199)142(233)181-94(42-27-32-61-155)132(223)189-106(69-87-71-168-89-38-23-22-37-88(87)89)140(231)192-109(76-200)143(234)180-93(41-26-31-60-154)130(221)179-97(46-36-65-167-151(163)164)131(222)178-92(40-25-30-59-153)129(220)176-90(122(158)213)39-24-29-58-152)196-138(229)100(47-52-110(157)202)177-124(215)85(16)172-127(218)96(45-35-64-166-150(161)162)184-145(236)117(79(8)9)194-141(232)105(68-78(6)7)188-135(226)101(50-55-115(209)210)182-128(219)91(44-34-63-165-149(159)160)174-111(203)73-171-126(217)107(74-198)190-139(230)104(67-77(4)5)187-133(224)95(43-28-33-62-156)185-148(239)121(83(14)21-3)197-146(237)118(80(10)11)193-137(228)102(51-56-116(211)212)183-134(225)99(173-86(17)201)49-54-114(207)208/h22-23,37-38,71,77-85,90-109,117-121,168,198-200H,19-21,24-36,39-70,72-76,152-156H2,1-18H3,(H2,157,202)(H2,158,213)(H,169,235)(H,170,216)(H,171,217)(H,172,218)(H,173,201)(H,174,203)(H,175,204)(H,176,220)(H,177,215)(H,178,222)(H,179,221)(H,180,234)(H,181,233)(H,182,219)(H,183,225)(H,184,236)(H,185,239)(H,186,238)(H,187,224)(H,188,226)(H,189,223)(H,190,230)(H,191,227)(H,192,231)(H,193,228)(H,194,232)(H,195,214)(H,196,229)(H,197,237)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,159,160,165)(H4,161,162,166)(H4,163,164,167)/t81-,82-,83-,84-,85-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
KYYOMGBMOSVOOB-GOCRWVAESA-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