General Information of the Compound
| Compound ID |
CP0959195
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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,20S,23S)-23-amino-17-(3-amino-3-oxopropyl)-8-benzyl-5,11-bis((R)-1-hydroxyethyl)-2,20-bis(hydroxymethyl)-24-(1H-imidazol-5-yl)-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 |
C154H232N44O48S
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| Molecular Weight |
3499.877
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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@H](CO)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/C154H232N44O48S/c1-75(2)53-89(68-198(247(245,246)52-49-156)69-119(212)195-124(80(10)203)127(161)219)173-136(228)101(54-76(3)4)180-140(232)107(60-87-65-169-94-30-20-19-29-92(87)94)185-135(227)100(44-47-117(160)210)179-150(242)123(78(7)8)196-144(236)105(56-83-25-15-13-16-26-83)184-141(233)108(62-120(213)214)186-134(226)99(43-46-116(159)209)174-128(220)79(9)172-131(223)96(32-23-50-167-153(162)163)175-132(224)97(33-24-51-168-154(164)165)177-148(240)113(72-201)192-143(235)110(64-122(217)218)187-137(229)102(55-77(5)6)181-138(230)103(58-85-34-38-90(206)39-35-85)182-133(225)95(31-21-22-48-155)176-147(239)112(71-200)191-139(231)104(59-86-36-40-91(207)41-37-86)183-142(234)109(63-121(215)216)188-149(241)114(73-202)193-152(244)126(82(12)205)197-145(237)106(57-84-27-17-14-18-28-84)189-151(243)125(81(11)204)194-118(211)67-170-130(222)98(42-45-115(158)208)178-146(238)111(70-199)190-129(221)93(157)61-88-66-166-74-171-88/h13-20,25-30,34-41,65-66,74-82,89,93,95-114,123-126,169,199-207H,21-24,31-33,42-64,67-73,155-157H2,1-12H3,(H2,158,208)(H2,159,209)(H2,160,210)(H2,161,219)(H,166,171)(H,170,222)(H,172,223)(H,173,228)(H,174,220)(H,175,224)(H,176,239)(H,177,240)(H,178,238)(H,179,242)(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,188,241)(H,189,243)(H,190,221)(H,191,231)(H,192,235)(H,193,244)(H,194,211)(H,195,212)(H,196,236)(H,197,237)(H,213,214)(H,215,216)(H,217,218)(H4,162,163,167)(H4,164,165,168)/t79-,80+,81+,82+,89-,93-,95-,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 |
WXEMCNHTTFLYEA-ZRQFLJNXSA-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