General Information of the Compound
| Compound ID |
CP0958601
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8R,11S,17S)-21-amino-11-(4-aminobutyl)-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-8-(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)-10-benzyl-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-16-(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 |
C154H227N37O52S2
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| Molecular Weight |
3492.851
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C154H227N37O52S2/c1-16-75(8)122(149(239)173-98(45-52-118(210)211)137(227)179-105(61-84-65-161-90-29-21-20-28-88(84)90)141(231)176-101(57-73(4)5)139(229)184-109(70-245)147(237)168-92(31-23-25-55-156)130(220)162-67-111(198)167-91(126(159)216)30-22-24-54-155)188-143(233)103(58-81-26-18-17-19-27-81)178-135(225)97(44-51-117(208)209)172-146(236)108(69-244)183-128(218)77(10)165-127(217)76(9)166-132(222)94(41-48-114(202)203)169-133(223)95(42-49-115(204)205)170-134(224)96(43-50-116(206)207)171-138(228)100(56-72(2)3)175-140(230)102(59-82-32-36-86(195)37-33-82)177-136(226)99(46-53-119(212)213)174-151(241)125(80(13)194)190-148(238)121(74(6)7)187-145(235)107(64-120(214)215)180-142(232)106(63-110(158)197)182-152(242)124(79(12)193)189-144(234)104(60-83-34-38-87(196)39-35-83)181-150(240)123(78(11)192)186-112(199)68-163-131(221)93(40-47-113(200)201)185-153(243)154(14,15)191-129(219)89(157)62-85-66-160-71-164-85/h17-21,26-29,32-39,65-66,71-80,89,91-109,121-125,161,192-196,244-245H,16,22-25,30-31,40-64,67-70,155-157H2,1-15H3,(H2,158,197)(H2,159,216)(H,160,164)(H,162,220)(H,163,221)(H,165,217)(H,166,222)(H,167,198)(H,168,237)(H,169,223)(H,170,224)(H,171,228)(H,172,236)(H,173,239)(H,174,241)(H,175,230)(H,176,231)(H,177,226)(H,178,225)(H,179,227)(H,180,232)(H,181,240)(H,182,242)(H,183,218)(H,184,229)(H,185,243)(H,186,199)(H,187,235)(H,188,233)(H,189,234)(H,190,238)(H,191,219)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)/t75-,76-,77-,78+,79+,80+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,121-,122-,123-,124-,125-/m0/s1
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| InChIKey |
ITRFJCKWAOZMLB-PUFVLVKLSA-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