General Information of the Compound
| Compound ID |
CP0969192
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22R,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,67S)-4-((2R,5S,8S,11S,17S)-21-amino-11-(4-aminobutyl)-8-sec-butyl-17-carbamoyl-5-isobutyl-1-mercapto-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)-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-22-(mercaptomethyl)-19-methyl-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 |
C152H235N37O52S2
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| Molecular Weight |
3476.893
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)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](CS)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)NCC(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C152H235N37O52S2/c1-17-75(9)119(146(236)170-89(31-23-26-56-154)127(217)160-67-108(196)164-88(124(158)214)30-22-25-55-153)185-139(229)99(59-73(5)6)174-144(234)106(70-243)181-135(225)97(47-54-116(210)211)171-147(237)120(76(10)18-2)186-140(230)101(60-81-28-20-19-21-29-81)176-132(222)94(44-51-113(204)205)166-129(219)90(32-24-27-57-155)165-125(215)77(11)163-143(233)105(69-242)180-134(224)95(45-52-114(206)207)168-130(220)92(42-49-111(200)201)167-131(221)93(43-50-112(202)203)169-136(226)98(58-72(3)4)173-137(227)100(61-82-33-37-85(193)38-34-82)175-133(223)96(46-53-115(208)209)172-149(239)123(80(14)192)188-145(235)118(74(7)8)184-142(232)104(65-117(212)213)177-138(228)103(64-107(157)195)179-150(240)122(79(13)191)187-141(231)102(62-83-35-39-86(194)40-36-83)178-148(238)121(78(12)190)183-109(197)68-161-128(218)91(41-48-110(198)199)182-151(241)152(15,16)189-126(216)87(156)63-84-66-159-71-162-84/h19-21,28-29,33-40,66,71-80,87-106,118-123,190-194,242-243H,17-18,22-27,30-32,41-65,67-70,153-156H2,1-16H3,(H2,157,195)(H2,158,214)(H,159,162)(H,160,217)(H,161,218)(H,163,233)(H,164,196)(H,165,215)(H,166,219)(H,167,221)(H,168,220)(H,169,226)(H,170,236)(H,171,237)(H,172,239)(H,173,227)(H,174,234)(H,175,223)(H,176,222)(H,177,228)(H,178,238)(H,179,240)(H,180,224)(H,181,225)(H,182,241)(H,183,197)(H,184,232)(H,185,229)(H,186,230)(H,187,231)(H,188,235)(H,189,216)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H,212,213)/t75-,76-,77-,78+,79+,80+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,118-,119-,120-,121-,122-,123-/m0/s1
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| InChIKey |
VMXXGMXKBZOAIQ-UJTCAOKRSA-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