General Information of the Compound
| Compound ID |
CP0636384
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-7-((1H-imidazol-5-yl)methyl)-4-((2S,3S)-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)-3-methyl-1-oxopentan-2-ylcarbamoyl)-31,34,46-tri-sec-butyl-13,49,58-tris(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22-diisobutyl-16,37,55-trimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-nonadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaazaheptaheptacontane-1,77-dioic 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@H](C)[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)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](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](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)[C@@H](C)CC)[C@@H](C)CC
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| InChI |
InChI=1S/C167H280N42O56/c1-23-85(11)127(202-160(260)130(88(14)26-4)199-138(238)91(17)182-161(261)132(94(20)215)206-153(253)112(79-212)197-159(259)129(87(13)25-3)201-146(246)104(57-63-125(231)232)187-152(252)111(78-211)195-137(237)90(16)179-140(240)100(53-59-121(223)224)183-117(218)51-39-37-35-33-31-29-27-28-30-32-34-36-38-40-52-120(221)222)156(256)176-75-118(219)184-98(46-41-65-174-166(169)170)141(241)191-107(71-83(7)8)149(249)196-110(77-210)151(251)180-89(15)136(236)185-101(54-60-122(225)226)142(242)192-106(70-82(5)6)148(248)193-108(73-97-74-173-81-178-97)150(250)186-103(56-62-124(229)230)145(245)200-128(86(12)24-2)158(258)181-92(18)139(239)203-133(95(21)216)163(263)194-109(72-84(9)10)164(264)209-69-45-50-116(209)155(255)188-99(47-42-66-175-167(171)172)144(244)205-134(96(22)217)162(262)190-105(58-64-126(233)234)147(247)204-131(93(19)214)157(257)177-76-119(220)207-67-44-49-115(207)154(254)189-102(55-61-123(227)228)143(243)198-113(80-213)165(265)208-68-43-48-114(208)135(168)235/h74,81-96,98-116,127-134,210-217H,23-73,75-80H2,1-22H3,(H2,168,235)(H,173,178)(H,176,256)(H,177,257)(H,179,240)(H,180,251)(H,181,258)(H,182,261)(H,183,218)(H,184,219)(H,185,236)(H,186,250)(H,187,252)(H,188,255)(H,189,254)(H,190,262)(H,191,241)(H,192,242)(H,193,248)(H,194,263)(H,195,237)(H,196,249)(H,197,259)(H,198,243)(H,199,238)(H,200,245)(H,201,246)(H,202,260)(H,203,239)(H,204,247)(H,205,244)(H,206,253)(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)/t85-,86-,87-,88-,89-,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-,127-,128-,129-,130-,131-,132-,133-,134-/m0/s1
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| InChIKey |
QYURRUOYMLPRIT-RKTHYPFQSA-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