General Information of the Compound
| Compound ID |
CP0960615
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-3-((2S,5S,8S,11S,14S,17S,23S,24R)-11-((1H-indol-3-yl)methyl)-8-(3-amino-3-oxopropyl)-19-(2-aminoethylsulfonyl)-23-carbamoyl-24-hydroxy-14,17-diisobutyl-5-isopropyl-3,6,9,12,15,21-hexaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-39-((2S,5S,8S,11S,17S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2-(hydroxymethyl)-24-(1H-imidazol-5-yl)-20,20-dimethyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-6-(3-amino-3-oxopropyl)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-27,36-bis(4-hydroxybenzyl)-18,33-bis(hydroxymethyl)-24-isobutyl-9-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazahentetracontane-1,41-dioic acid
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| Structure |
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| Formula |
C155H234N44O47S
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| Molecular Weight |
3497.905
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| Canonical SMILES |
CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C155H234N44O47S/c1-76(2)55-90(70-199(247(245,246)54-51-157)71-119(212)195-124(81(10)203)127(162)219)174-136(228)102(56-77(3)4)180-140(232)108(62-88-67-170-95-32-22-21-31-93(88)95)185-135(227)101(46-49-117(161)210)179-149(241)123(79(7)8)196-144(236)106(58-84-27-17-15-18-28-84)184-141(233)109(64-120(213)214)186-134(226)100(45-48-116(160)209)175-128(220)80(9)173-131(223)97(34-25-52-168-153(163)164)176-132(224)98(35-26-53-169-154(165)166)178-147(239)113(73-201)191-143(235)111(66-122(217)218)187-137(229)103(57-78(5)6)181-138(230)104(60-86-36-40-91(206)41-37-86)182-133(225)96(33-23-24-50-156)177-146(238)112(72-200)190-139(231)105(61-87-38-42-92(207)43-39-87)183-142(234)110(65-121(215)216)188-148(240)114(74-202)192-151(243)126(83(12)205)197-145(237)107(59-85-29-19-16-20-30-85)189-150(242)125(82(11)204)194-118(211)69-171-130(222)99(44-47-115(159)208)193-152(244)155(13,14)198-129(221)94(158)63-89-68-167-75-172-89/h15-22,27-32,36-43,67-68,75-83,90,94,96-114,123-126,170,200-207H,23-26,33-35,44-66,69-74,156-158H2,1-14H3,(H2,159,208)(H2,160,209)(H2,161,210)(H2,162,219)(H,167,172)(H,171,222)(H,173,223)(H,174,228)(H,175,220)(H,176,224)(H,177,238)(H,178,239)(H,179,241)(H,180,232)(H,181,230)(H,182,225)(H,183,234)(H,184,233)(H,185,227)(H,186,226)(H,187,229)(H,188,240)(H,189,242)(H,190,231)(H,191,235)(H,192,243)(H,193,244)(H,194,211)(H,195,212)(H,196,236)(H,197,237)(H,198,221)(H,213,214)(H,215,216)(H,217,218)(H4,163,164,168)(H4,165,166,169)/t80-,81+,82+,83+,90-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-/m0/s1
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| InChIKey |
HBCQAUGCTPSTSK-LKYPCBHESA-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