General Information of the Compound
| Compound ID |
CP0638965
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6-((1H-imidazol-5-yl)methyl)-3-((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)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,36,45-pentaisobutyl-15,33,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazapentaheptacontane-1,75-dicarboxylic acid
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| Structure |
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| Formula |
C167H280N42O56
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| Molecular Weight |
3772.315
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)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)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=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)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/C167H280N42O56/c1-82(2)66-106(191-137(237)90(16)180-150(250)108(68-84(5)6)197-162(262)134(96(22)217)206-157(257)116(79-212)201-153(253)111(71-87(11)12)195-145(245)103(52-58-128(229)230)187-156(256)115(78-211)199-138(238)91(17)179-141(241)100(49-55-125(223)224)183-121(218)47-35-33-31-29-27-25-23-24-26-28-30-32-34-36-48-124(221)222)140(240)176-75-122(219)184-98(42-37-61-174-166(169)170)142(242)193-110(70-86(9)10)152(252)200-114(77-210)155(255)182-89(15)136(236)185-101(50-56-126(225)226)143(243)194-109(69-85(7)8)151(251)196-112(73-97-74-173-81-178-97)154(254)186-102(51-57-127(227)228)144(244)192-107(67-83(3)4)149(249)181-92(18)139(239)203-132(94(20)215)163(263)198-113(72-88(13)14)164(264)209-65-41-46-120(209)159(259)188-99(43-38-62-175-167(171)172)147(247)205-133(95(21)216)161(261)190-105(54-60-130(233)234)148(248)204-131(93(19)214)160(260)177-76-123(220)207-63-40-45-119(207)158(258)189-104(53-59-129(231)232)146(246)202-117(80-213)165(265)208-64-39-44-118(208)135(168)235/h74,81-96,98-120,131-134,210-217H,23-73,75-80H2,1-22H3,(H2,168,235)(H,173,178)(H,176,240)(H,177,260)(H,179,241)(H,180,250)(H,181,249)(H,182,255)(H,183,218)(H,184,219)(H,185,236)(H,186,254)(H,187,256)(H,188,259)(H,189,258)(H,190,261)(H,191,237)(H,192,244)(H,193,242)(H,194,243)(H,195,245)(H,196,251)(H,197,262)(H,198,263)(H,199,238)(H,200,252)(H,201,253)(H,202,246)(H,203,239)(H,204,248)(H,205,247)(H,206,257)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,169,170,174)(H4,171,172,175)/t89-,90-,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-/m0/s1
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| InChIKey |
PXHQCIOJZOCVML-VVMSXERCSA-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