General Information of the Compound
| Compound ID |
CP0955382
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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-((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-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 |
C151H233Cl2N43O49S3
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| Molecular Weight |
3601.884
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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)[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)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C151H233Cl2N43O49S3/c1-77(2)54-92(67-194(246(240,241)53-50-156)69-119(210)192-125(82(10)201)128(160)218)172-136(226)104(55-78(3)4)174-118(209)70-195(247(242,243)96-40-32-88(152)33-41-96)66-90(24-16-18-48-154)171-147(237)124(80(7)8)191-120(211)71-196(248(244,245)97-42-34-89(153)35-43-97)68-93(61-121(212)213)173-133(223)103(45-47-116(159)207)175-129(219)81(9)170-132(222)100(26-20-51-166-150(161)162)176-134(224)101(27-21-52-167-151(163)164)178-145(235)113(74-199)188-141(231)110(63-123(216)217)183-137(227)105(56-79(5)6)180-138(228)106(58-86-28-36-94(204)37-29-86)181-135(225)99(25-17-19-49-155)177-144(234)112(73-198)187-139(229)107(59-87-30-38-95(205)39-31-87)182-140(230)109(62-122(214)215)184-146(236)114(75-200)189-149(239)127(84(12)203)193-142(232)108(57-85-22-14-13-15-23-85)185-148(238)126(83(11)202)190-117(208)65-168-131(221)102(44-46-115(158)206)179-143(233)111(72-197)186-130(220)98(157)60-91-64-165-76-169-91/h13-15,22-23,28-43,64,76-84,90,92-93,98-114,124-127,197-205H,16-21,24-27,44-63,65-75,154-157H2,1-12H3,(H2,158,206)(H2,159,207)(H2,160,218)(H,165,169)(H,168,221)(H,170,222)(H,171,237)(H,172,226)(H,173,223)(H,174,209)(H,175,219)(H,176,224)(H,177,234)(H,178,235)(H,179,233)(H,180,228)(H,181,225)(H,182,230)(H,183,227)(H,184,236)(H,185,238)(H,186,220)(H,187,229)(H,188,231)(H,189,239)(H,190,208)(H,191,211)(H,192,210)(H,193,232)(H,212,213)(H,214,215)(H,216,217)(H4,161,162,166)(H4,163,164,167)/t81-,82+,83+,84+,90-,92-,93-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,124-,125-,126-,127-/m0/s1
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| InChIKey |
TYMXTKZWRLFOIZ-WMWPHNDQSA-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