General Information of the Compound
| Compound ID |
CP0955383
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| Compound Name |
(3S,6S,12S,15S,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)-19-(2-aminoethylsulfonyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-27,36-bis(4-hydroxybenzyl)-33-(hydroxymethyl)-24-isobutyl-10-(methylsulfonyl)-5,8,14,17,23,26,29,32,35,38-decaoxo-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 |
C152H240Cl2N44O50S5
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| Molecular Weight |
3715.091
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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)CN(C[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)CCN)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/C152H240Cl2N44O50S5/c1-82(2)56-97(70-195(250(241,242)54-50-157)75-124(213)192-130(86(9)202)133(162)221)174-139(227)109(57-83(3)4)179-123(212)76-197(252(245,246)102-40-32-92(153)33-41-102)69-94(24-16-18-48-155)173-148(236)129(85(7)8)191-125(214)77-198(253(247,248)103-42-34-93(154)35-43-103)72-99(64-127(217)218)175-137(225)108(45-47-119(161)208)178-121(210)73-194(249(12,239)240)68-95(25-20-52-168-151(163)164)172-136(224)105(27-21-53-169-152(165)166)177-122(211)74-196(251(243,244)55-51-158)71-98(63-126(215)216)176-140(228)110(58-84(5)6)182-141(229)111(60-90-28-36-100(205)37-29-90)183-138(226)106(26-17-19-49-156)180-146(234)116(79-200)188-142(230)112(61-91-30-38-101(206)39-31-91)184-143(231)114(65-128(219)220)185-147(235)117(80-201)189-150(238)132(88(11)204)193-144(232)113(59-89-22-14-13-15-23-89)186-149(237)131(87(10)203)190-120(209)67-170-135(223)107(44-46-118(160)207)181-145(233)115(78-199)187-134(222)104(159)62-96-66-167-81-171-96/h13-15,22-23,28-43,66,81-88,94-95,97-99,104-117,129-132,199-206H,16-21,24-27,44-65,67-80,155-159H2,1-12H3,(H2,160,207)(H2,161,208)(H2,162,221)(H,167,171)(H,170,223)(H,172,224)(H,173,236)(H,174,227)(H,175,225)(H,176,228)(H,177,211)(H,178,210)(H,179,212)(H,180,234)(H,181,233)(H,182,229)(H,183,226)(H,184,231)(H,185,235)(H,186,237)(H,187,222)(H,188,230)(H,189,238)(H,190,209)(H,191,214)(H,192,213)(H,193,232)(H,215,216)(H,217,218)(H,219,220)(H4,163,164,168)(H4,165,166,169)/t86-,87-,88-,94+,95+,97+,98+,99+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,129+,130+,131+,132+/m1/s1
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| InChIKey |
HDZZNVFLIVESNW-NYNPKXIKSA-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