General Information of the Compound
| Compound ID |
CP0966226
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| Compound Name |
(4S,7S,10R,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,14R,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-14-(mercaptomethyl)-3,6,9,12,15-pentaoxo-4,7,10,13,16-pentaazahenicosan-2-ylcarbamoyl)-52-(2-amino-2-oxoethyl)-67-(2-((S)-2-amino-3-(1H-imidazol-4-yl)propanamido)-2-methylpropanamido)-16-(4-aminobutyl)-7-sec-butyl-13,25,28,31,40-pentakis(2-carboxyethyl)-49-(carboxymethyl)-37,58-bis(4-hydroxybenzyl)-43,55,61-tris((R)-1-hydroxyethyl)-34-isobutyl-46-isopropyl-10-(mercaptomethyl)-19,22-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66-henicosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-henicosaazaheptacontane-1,70-dioic acid
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| Formula |
C155H238N38O52S2
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| Molecular Weight |
3529.957
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C155H238N38O52S2/c1-18-75(9)121(149(240)174-93(32-24-27-57-158)133(224)184-108(69-246)146(237)168-91(126(161)217)30-22-25-55-156)189-143(234)102(59-73(5)6)178-141(232)105(62-84-66-163-90-29-21-20-28-88(84)90)180-137(228)99(46-53-117(211)212)175-150(241)122(76(10)19-2)190-147(238)109(70-247)185-138(229)98(45-52-116(209)210)171-132(223)92(31-23-26-56-157)169-128(219)78(12)166-127(218)77(11)167-131(222)95(42-49-113(203)204)170-134(225)96(43-50-114(205)206)172-135(226)97(44-51-115(207)208)173-139(230)101(58-72(3)4)177-140(231)103(60-82-33-37-86(197)38-34-82)179-136(227)100(47-54-118(213)214)176-152(243)125(81(15)196)192-148(239)120(74(7)8)188-145(236)107(65-119(215)216)181-142(233)106(64-110(160)199)183-153(244)124(80(14)195)191-144(235)104(61-83-35-39-87(198)40-36-83)182-151(242)123(79(13)194)187-111(200)68-164-130(221)94(41-48-112(201)202)186-154(245)155(16,17)193-129(220)89(159)63-85-67-162-71-165-85/h20-21,28-29,33-40,66-67,71-81,89,91-109,120-125,163,194-198,246-247H,18-19,22-27,30-32,41-65,68-70,156-159H2,1-17H3,(H2,160,199)(H2,161,217)(H,162,165)(H,164,221)(H,166,218)(H,167,222)(H,168,237)(H,169,219)(H,170,225)(H,171,223)(H,172,226)(H,173,230)(H,174,240)(H,175,241)(H,176,243)(H,177,231)(H,178,232)(H,179,227)(H,180,228)(H,181,233)(H,182,242)(H,183,244)(H,184,224)(H,185,229)(H,186,245)(H,187,200)(H,188,236)(H,189,234)(H,190,238)(H,191,235)(H,192,239)(H,193,220)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)/t75-,76-,77-,78-,79+,80+,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
DTGMRYCMUWMEJS-NADXQWBBSA-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