General Information of the Compound
| Compound ID |
CP0965982
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| Compound Name |
(3S,6S,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-((6S,9S,15S,18S,24S,25R)-9-(4-aminobutyl)-20-(2-aminoethylsulfonyl)-24-carbamoyl-2,11-bis(4-chlorophenylsulfonyl)-25-hydroxy-15,18-diisobutyl-6-isopropyl-4,7,13,16,22-pentaoxo-2,5,8,11,14,17,20,23-octaazahexacosyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-27,36-bis(4-hydroxybenzyl)-18,33-bis(hydroxymethyl)-24-isobutyl-10-(methylsulfonyl)-5,8,14,17,20,23,26,29,32,35,38-undecaoxo-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 |
C151H235Cl2N43O50S4
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| Molecular Weight |
3651.966
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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)CN(C[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C[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)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C151H235Cl2N43O50S4/c1-79(2)54-94(68-194(248(241,242)53-50-156)71-121(211)191-127(83(9)201)130(160)219)172-136(225)105(55-80(3)4)175-120(210)72-195(249(243,244)98-40-32-89(152)33-41-98)67-91(24-16-18-48-154)171-147(236)126(82(7)8)190-122(212)73-196(250(245,246)99-42-34-90(153)35-43-99)69-95(61-123(213)214)173-134(223)104(45-47-117(159)207)174-119(209)70-193(247(12,239)240)66-92(25-20-51-166-150(161)162)170-133(222)102(27-21-52-167-151(163)164)177-145(234)114(76-199)187-141(230)111(63-125(217)218)182-137(226)106(56-81(5)6)179-138(227)107(58-87-28-36-96(204)37-29-87)180-135(224)101(26-17-19-49-155)176-144(233)113(75-198)186-139(228)108(59-88-30-38-97(205)39-31-88)181-140(229)110(62-124(215)216)183-146(235)115(77-200)188-149(238)129(85(11)203)192-142(231)109(57-86-22-14-13-15-23-86)184-148(237)128(84(10)202)189-118(208)65-168-132(221)103(44-46-116(158)206)178-143(232)112(74-197)185-131(220)100(157)60-93-64-165-78-169-93/h13-15,22-23,28-43,64,78-85,91-92,94-95,100-115,126-129,197-205H,16-21,24-27,44-63,65-77,154-157H2,1-12H3,(H2,158,206)(H2,159,207)(H2,160,219)(H,165,169)(H,168,221)(H,170,222)(H,171,236)(H,172,225)(H,173,223)(H,174,209)(H,175,210)(H,176,233)(H,177,234)(H,178,232)(H,179,227)(H,180,224)(H,181,229)(H,182,226)(H,183,235)(H,184,237)(H,185,220)(H,186,228)(H,187,230)(H,188,238)(H,189,208)(H,190,212)(H,191,211)(H,192,231)(H,213,214)(H,215,216)(H,217,218)(H4,161,162,166)(H4,163,164,167)/t83-,84-,85-,91+,92+,94+,95+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,126+,127+,128+,129+/m1/s1
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| InChIKey |
VCLVTJLWERHAME-RCIWXCQESA-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