General Information of the Compound
| Compound ID |
CP0959196
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-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)-3-((2S,5S,8S,14S,17S,23S,24R)-8-(4-aminobutyl)-19-(2-aminoethylsulfonyl)-23-carbamoyl-10-(4-chlorophenylsulfonyl)-24-hydroxy-14,17-diisobutyl-5-isopropyl-3,6,12,15,21-pentaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-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 |
C152H234ClN43O48S2
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| Molecular Weight |
3531.384
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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)CN(C[C@H](CCCCN)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)S(=O)(=O)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C152H234ClN43O48S2/c1-77(2)55-92(69-195(245(241,242)54-51-156)70-119(210)192-124(82(10)201)127(160)217)172-135(225)102(56-78(3)4)173-118(209)71-196(246(243,244)95-43-37-89(153)38-44-95)68-90(29-19-21-49-154)171-148(238)123(80(7)8)193-142(232)106(58-85-25-15-13-16-26-85)182-139(229)108(63-120(211)212)183-134(224)101(46-48-116(159)207)174-128(218)81(9)170-131(221)98(31-23-52-166-151(161)162)175-132(222)99(32-24-53-167-152(163)164)177-146(236)113(74-199)189-141(231)110(65-122(215)216)184-136(226)103(57-79(5)6)179-137(227)104(60-87-33-39-93(204)40-34-87)180-133(223)97(30-20-22-50-155)176-145(235)112(73-198)188-138(228)105(61-88-35-41-94(205)42-36-88)181-140(230)109(64-121(213)214)185-147(237)114(75-200)190-150(240)126(84(12)203)194-143(233)107(59-86-27-17-14-18-28-86)186-149(239)125(83(11)202)191-117(208)67-168-130(220)100(45-47-115(158)206)178-144(234)111(72-197)187-129(219)96(157)62-91-66-165-76-169-91/h13-18,25-28,33-44,66,76-84,90,92,96-114,123-126,197-205H,19-24,29-32,45-65,67-75,154-157H2,1-12H3,(H2,158,206)(H2,159,207)(H2,160,217)(H,165,169)(H,168,220)(H,170,221)(H,171,238)(H,172,225)(H,173,209)(H,174,218)(H,175,222)(H,176,235)(H,177,236)(H,178,234)(H,179,227)(H,180,223)(H,181,230)(H,182,229)(H,183,224)(H,184,226)(H,185,237)(H,186,239)(H,187,219)(H,188,228)(H,189,231)(H,190,240)(H,191,208)(H,192,210)(H,193,232)(H,194,233)(H,211,212)(H,213,214)(H,215,216)(H4,161,162,166)(H4,163,164,167)/t81-,82+,83+,84+,90-,92-,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 |
YJDLEDUFRCHPOL-AWLWTTHFSA-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