General Information of the Compound
| Compound ID |
CP0634751
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-12-(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C168H274N42O55
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| Molecular Weight |
3762.279
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](Cc1ccc(O)cc1)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](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C168H274N42O55/c1-83(2)65-110(199-160(258)132(88(11)12)205-141(239)92(16)185-161(259)135(95(19)217)209-157(255)120(81-214)203-152(250)111(66-84(3)4)188-125(225)75-178-145(243)118(79-212)201-139(237)89(13)182-123(223)58-54-108(166(264)265)187-122(222)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-128(228)229)143(241)177-74-124(224)186-103(41-38-62-175-167(170)171)146(244)196-114(69-87(9)10)154(252)202-119(80-213)156(254)184-90(14)140(238)190-105(55-59-129(230)231)147(245)197-113(68-86(7)8)153(251)198-115(72-100-73-174-82-181-100)155(253)191-106(56-60-130(232)233)148(246)195-112(67-85(5)6)151(249)183-91(15)142(240)206-136(96(20)218)164(262)200-116(71-99-48-52-102(221)53-49-99)165(263)210-64-40-43-121(210)158(256)192-104(42-39-63-176-168(172)173)149(247)208-137(97(21)219)163(261)193-107(57-61-131(234)235)150(248)207-133(93(17)215)159(257)180-76-126(226)189-117(78-211)144(242)179-77-127(227)204-134(94(18)216)162(260)194-109(138(169)236)70-98-46-50-101(220)51-47-98/h46-53,73,82-97,103-121,132-137,211-221H,22-45,54-72,74-81H2,1-21H3,(H2,169,236)(H,174,181)(H,177,241)(H,178,243)(H,179,242)(H,180,257)(H,182,223)(H,183,249)(H,184,254)(H,185,259)(H,186,224)(H,187,222)(H,188,225)(H,189,226)(H,190,238)(H,191,253)(H,192,256)(H,193,261)(H,194,260)(H,195,246)(H,196,244)(H,197,245)(H,198,251)(H,199,258)(H,200,262)(H,201,237)(H,202,252)(H,203,250)(H,204,227)(H,205,239)(H,206,240)(H,207,248)(H,208,247)(H,209,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,264,265)(H4,170,171,175)(H4,172,173,176)/t89-,90-,91-,92-,93+,94+,95+,96+,97+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,132-,133-,134-,135-,136-,137-/m0/s1
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| InChIKey |
QKOFNHYRIWFNJP-ZMFDIJDJSA-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