General Information of the Compound
| Compound ID |
CP0964237
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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)-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 |
C153H230N44O47S
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| Molecular Weight |
3469.851
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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)CNC(=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/C153H230N44O47S/c1-75(2)53-89(69-197(245(243,244)52-49-155)70-119(211)194-124(80(10)201)127(160)218)173-136(227)101(54-76(3)4)180-140(231)107(60-87-65-168-94-30-20-19-29-92(87)94)185-135(226)100(44-47-116(159)208)179-149(240)123(78(7)8)195-144(235)105(56-83-25-15-13-16-26-83)184-141(232)108(62-120(212)213)186-134(225)99(43-46-115(158)207)175-128(219)79(9)172-131(222)96(32-23-50-166-152(161)162)176-132(223)97(33-24-51-167-153(163)164)178-147(238)112(72-199)191-143(234)110(64-122(216)217)187-137(228)102(55-77(5)6)181-138(229)103(58-85-34-38-90(204)39-35-85)182-133(224)95(31-21-22-48-154)177-146(237)111(71-198)190-139(230)104(59-86-36-40-91(205)41-37-86)183-142(233)109(63-121(214)215)188-148(239)113(73-200)192-151(242)126(82(12)203)196-145(236)106(57-84-27-17-14-18-28-84)189-150(241)125(81(11)202)193-118(210)68-170-130(221)98(42-45-114(157)206)174-117(209)67-169-129(220)93(156)61-88-66-165-74-171-88/h13-20,25-30,34-41,65-66,74-82,89,93,95-113,123-126,168,198-205H,21-24,31-33,42-64,67-73,154-156H2,1-12H3,(H2,157,206)(H2,158,207)(H2,159,208)(H2,160,218)(H,165,171)(H,169,220)(H,170,221)(H,172,222)(H,173,227)(H,174,209)(H,175,219)(H,176,223)(H,177,237)(H,178,238)(H,179,240)(H,180,231)(H,181,229)(H,182,224)(H,183,233)(H,184,232)(H,185,226)(H,186,225)(H,187,228)(H,188,239)(H,189,241)(H,190,230)(H,191,234)(H,192,242)(H,193,210)(H,194,211)(H,195,235)(H,196,236)(H,212,213)(H,214,215)(H,216,217)(H4,161,162,166)(H4,163,164,167)/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-,123-,124-,125-,126-/m0/s1
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| InChIKey |
NTHBHNCZZOBEGL-SUEXZACNSA-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