General Information of the Compound
| Compound ID |
CP0634372
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S,52S,55S)-7-((1H-imidazol-5-yl)methyl)-4-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-13,49-bis(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22,31,46-tetraisobutyl-16,34,37,55-tetramethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazaheptacontane-1,70-dioic acid
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| Structure |
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| Formula |
C150H253N41O52
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| Molecular Weight |
3462.909
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C150H253N41O52/c1-71(2)54-93(176-124(219)79(15)164-121(216)78(14)167-144(239)117(83(19)198)189-141(236)103(68-195)185-137(232)97(58-75(9)10)180-131(226)91(44-48-114(211)212)173-140(235)102(67-194)183-122(217)77(13)163-107(201)40-30-28-26-24-22-23-25-27-29-31-41-111(205)206)126(221)159-62-108(202)168-87(36-32-50-157-149(152)153)128(223)178-96(57-74(7)8)136(231)184-101(66-193)139(234)166-80(16)123(218)171-89(42-46-112(207)208)129(224)179-95(56-73(5)6)135(230)181-98(60-86-61-156-70-162-86)138(233)172-90(43-47-113(209)210)130(225)177-94(55-72(3)4)134(229)165-81(17)125(220)186-118(84(20)199)146(241)182-99(59-76(11)12)147(242)191-53-35-39-106(191)142(237)174-88(37-33-51-158-150(154)155)132(227)188-119(85(21)200)145(240)175-92(45-49-115(213)214)133(228)187-116(82(18)197)143(238)161-64-109(203)169-100(65-192)127(222)160-63-110(204)170-104(69-196)148(243)190-52-34-38-105(190)120(151)215/h61,70-85,87-106,116-119,192-200H,22-60,62-69H2,1-21H3,(H2,151,215)(H,156,162)(H,159,221)(H,160,222)(H,161,238)(H,163,201)(H,164,216)(H,165,229)(H,166,234)(H,167,239)(H,168,202)(H,169,203)(H,170,204)(H,171,218)(H,172,233)(H,173,235)(H,174,237)(H,175,240)(H,176,219)(H,177,225)(H,178,223)(H,179,224)(H,180,226)(H,181,230)(H,182,241)(H,183,217)(H,184,231)(H,185,232)(H,186,220)(H,187,228)(H,188,227)(H,189,236)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,152,153,157)(H4,154,155,158)/t77-,78-,79-,80-,81-,82+,83+,84+,85+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,116-,117-,118-,119-/m0/s1
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| InChIKey |
XAJWNQQOWPXVLA-FRQVSACESA-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