General Information of the Compound
| Compound ID |
CP0634585
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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-((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)-34,46-di-sec-butyl-13,49,58-tris(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22,31-triisobutyl-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](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](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/c1-23-87(13)129(201-138(238)92(18)182-161(261)132(94(20)215)206-155(255)114(79-212)199-160(260)130(88(14)24-2)202-147(247)104(55-61-127(231)232)187-154(254)113(78-211)197-137(237)90(16)179-141(241)100(51-57-123(223)224)183-119(218)49-37-35-33-31-29-27-25-26-28-30-32-34-36-38-50-122(221)222)159(259)195-106(68-82(3)4)140(240)176-75-120(219)184-98(44-39-63-174-166(169)170)142(242)192-109(71-85(9)10)151(251)198-112(77-210)153(253)181-89(15)136(236)185-101(52-58-124(225)226)143(243)193-108(70-84(7)8)150(250)194-110(73-97-74-173-81-178-97)152(252)186-102(53-59-125(227)228)144(244)191-107(69-83(5)6)149(249)180-91(17)139(239)203-133(95(21)216)163(263)196-111(72-86(11)12)164(264)209-67-43-48-118(209)157(257)188-99(45-40-64-175-167(171)172)146(246)205-134(96(22)217)162(262)190-105(56-62-128(233)234)148(248)204-131(93(19)214)158(258)177-76-121(220)207-65-42-47-117(207)156(256)189-103(54-60-126(229)230)145(245)200-115(80-213)165(265)208-66-41-46-116(208)135(168)235/h74,81-96,98-118,129-134,210-217H,23-73,75-80H2,1-22H3,(H2,168,235)(H,173,178)(H,176,240)(H,177,258)(H,179,241)(H,180,249)(H,181,253)(H,182,261)(H,183,218)(H,184,219)(H,185,236)(H,186,252)(H,187,254)(H,188,257)(H,189,256)(H,190,262)(H,191,244)(H,192,242)(H,193,243)(H,194,250)(H,195,259)(H,196,263)(H,197,237)(H,198,251)(H,199,260)(H,200,245)(H,201,238)(H,202,247)(H,203,239)(H,204,248)(H,205,246)(H,206,255)(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)/t87-,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+,117+,118+,129+,130+,131+,132+,133+,134+/m1/s1
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| InChIKey |
YKHJUEHSFAPKIK-FQZKXSAYSA-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