General Information of the Compound
| Compound ID |
CP0634073
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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)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-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)-1-((S)-4-carboxy-2-(17-carboxyheptadecanamido)butanoyl)pyrrolidine-2-carboxamido)-3-hydroxypropanamido)-13-(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43-bis(hydroxymethyl)-10,22,31,46-tetraisobutyl-34-isopropyl-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 |
C168H280N42O56
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| Molecular Weight |
3784.326
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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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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/C168H280N42O56/c1-83(2)68-106(196-160(260)131(89(13)14)202-138(238)92(17)182-161(261)133(94(19)216)206-155(255)115(80-213)199-151(251)110(72-87(9)10)194-144(244)102(52-58-127(228)229)187-154(254)114(79-212)200-158(258)120-47-40-66-209(120)164(264)105(55-61-130(234)235)184-121(219)48-34-32-30-28-26-24-22-23-25-27-29-31-33-35-49-124(222)223)140(240)177-76-122(220)183-98(42-36-62-175-167(170)171)141(241)192-109(71-86(7)8)150(250)198-113(78-211)153(253)181-90(15)137(237)185-100(50-56-125(224)225)142(242)193-108(70-85(5)6)149(249)195-111(74-97-75-174-82-179-97)152(252)186-101(51-57-126(226)227)143(243)191-107(69-84(3)4)148(248)180-91(16)139(239)203-134(95(20)217)163(263)197-112(73-88(11)12)165(265)210-67-41-46-119(210)157(257)188-99(43-37-63-176-168(172)173)146(246)205-135(96(21)218)162(262)190-104(54-60-129(232)233)147(247)204-132(93(18)215)159(259)178-77-123(221)207-64-39-45-118(207)156(256)189-103(53-59-128(230)231)145(245)201-116(81-214)166(266)208-65-38-44-117(208)136(169)236/h75,82-96,98-120,131-135,211-218H,22-74,76-81H2,1-21H3,(H2,169,236)(H,174,179)(H,177,240)(H,178,259)(H,180,248)(H,181,253)(H,182,261)(H,183,220)(H,184,219)(H,185,237)(H,186,252)(H,187,254)(H,188,257)(H,189,256)(H,190,262)(H,191,243)(H,192,241)(H,193,242)(H,194,244)(H,195,249)(H,196,260)(H,197,263)(H,198,250)(H,199,251)(H,200,258)(H,201,245)(H,202,238)(H,203,239)(H,204,247)(H,205,246)(H,206,255)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H4,170,171,175)(H4,172,173,176)/t90-,91-,92-,93+,94+,95+,96+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
IWLCXIASSPGGKY-WIUTUDMISA-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