General Information of the Compound
| Compound ID |
CP0636380
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S)-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)-49-((S)-2-((S)-2-aminopropanamido)-3-hydroxypropanamido)-13-(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43-bis(hydroxymethyl)-10,22,31-triisobutyl-34,46-diisopropyl-16,37-dimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaazadopentacontane-1,52-dioic acid
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| Structure |
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| Formula |
C137H231N41O49
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| Molecular Weight |
3236.593
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)[C@@H](C)O)C(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/C137H231N41O49/c1-59(2)43-81(166-129(221)101(64(11)12)171-110(202)69(18)153-131(223)104(71(20)185)176-126(218)90(56-182)170-130(222)102(65(13)14)172-118(210)79(33-37-99(195)196)159-125(217)89(55-181)168-108(200)66(15)138)112(204)147-50-94(188)154-75(27-23-39-145-136(140)141)114(206)163-84(46-62(7)8)122(214)169-88(54-180)124(216)152-67(16)109(201)157-77(31-35-97(191)192)115(207)164-83(45-61(5)6)121(213)165-85(48-74-49-144-58-150-74)123(215)158-78(32-36-98(193)194)116(208)162-82(44-60(3)4)120(212)151-68(17)111(203)173-105(72(21)186)133(225)167-86(47-63(9)10)134(226)178-42-26-30-93(178)127(219)160-76(28-24-40-146-137(142)143)117(209)175-106(73(22)187)132(224)161-80(34-38-100(197)198)119(211)174-103(70(19)184)128(220)149-52-95(189)155-87(53-179)113(205)148-51-96(190)156-91(57-183)135(227)177-41-25-29-92(177)107(139)199/h49,58-73,75-93,101-106,179-187H,23-48,50-57,138H2,1-22H3,(H2,139,199)(H,144,150)(H,147,204)(H,148,205)(H,149,220)(H,151,212)(H,152,216)(H,153,223)(H,154,188)(H,155,189)(H,156,190)(H,157,201)(H,158,215)(H,159,217)(H,160,219)(H,161,224)(H,162,208)(H,163,206)(H,164,207)(H,165,213)(H,166,221)(H,167,225)(H,168,200)(H,169,214)(H,170,222)(H,171,202)(H,172,210)(H,173,203)(H,174,211)(H,175,209)(H,176,218)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H4,140,141,145)(H4,142,143,146)/t66-,67-,68-,69-,70+,71+,72+,73+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-,104-,105-,106-/m0/s1
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| InChIKey |
APCSYAYQKVSAFN-XJNJDZHKSA-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