General Information of the Compound
| Compound ID |
CP0941333
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2S,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-1-(1H-indol-3-yl)-5-isobutyl-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-5-yl)propanamido)acetamido)-16-(4-aminobutyl)-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-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 |
C158H236N38O52
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| Molecular Weight |
3499.84
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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](Cc1ccccc1)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[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)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C158H236N38O52/c1-16-79(9)127(154(244)180-97(34-24-27-59-160)136(226)168-73-115(203)173-96(132(164)222)33-23-26-58-159)193-149(239)107(62-77(5)6)184-147(237)111(66-89-70-166-95-32-22-21-31-93(89)95)187-144(234)104(49-56-123(216)217)181-155(245)128(80(10)17-2)194-150(240)109(63-86-29-19-18-20-30-86)186-142(232)103(48-55-122(214)215)177-139(229)98(35-25-28-60-161)175-134(224)82(12)171-133(223)81(11)172-138(228)100(45-52-119(208)209)176-140(230)101(46-53-120(210)211)178-141(231)102(47-54-121(212)213)179-145(235)106(61-76(3)4)183-146(236)108(64-87-36-40-91(200)41-37-87)185-143(233)105(50-57-124(218)219)182-157(247)131(85(15)199)196-153(243)126(78(7)8)192-152(242)113(69-125(220)221)188-148(238)112(68-114(163)202)190-158(248)130(84(14)198)195-151(241)110(65-88-38-42-92(201)43-39-88)189-156(246)129(83(13)197)191-117(205)74-169-137(227)99(44-51-118(206)207)174-116(204)72-167-135(225)94(162)67-90-71-165-75-170-90/h18-22,29-32,36-43,70-71,75-85,94,96-113,126-131,166,197-201H,16-17,23-28,33-35,44-69,72-74,159-162H2,1-15H3,(H2,163,202)(H2,164,222)(H,165,170)(H,167,225)(H,168,226)(H,169,227)(H,171,223)(H,172,228)(H,173,203)(H,174,204)(H,175,224)(H,176,230)(H,177,229)(H,178,231)(H,179,235)(H,180,244)(H,181,245)(H,182,247)(H,183,236)(H,184,237)(H,185,233)(H,186,232)(H,187,234)(H,188,238)(H,189,246)(H,190,248)(H,191,205)(H,192,242)(H,193,239)(H,194,240)(H,195,241)(H,196,243)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)/t79-,80-,81-,82-,83+,84+,85+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
FCLGQEVQVSHYAF-LJLQTVJLSA-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