General Information of the Compound
| Compound ID |
CP0634572
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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-((S)-1-((2S,3R)-1-((S)-1-((S)-2-(2-((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)-2-oxoethylcarbamoyl)pyrrolidin-1-yl)-4-carboxy-1-oxobutan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-5-guanidino-1-oxopentan-2-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)-13,49,58-tris(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22,31,46-tetraisobutyl-34-isopropyl-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 |
C167H278N42O55
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| Molecular Weight |
3754.3
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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](C)NC(=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)N1CCC[C@H]1C(=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
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| InChI |
InChI=1S/C167H278N42O55/c1-83(2)68-106(196-159(258)131(89(13)14)202-138(237)93(18)182-160(259)132(94(19)214)205-155(254)115(80-212)200-151(250)110(72-87(9)10)194-145(244)103(53-59-128(228)229)187-154(253)114(79-211)198-137(236)91(16)179-141(240)100(50-56-125(222)223)183-121(217)48-34-32-30-28-26-24-22-23-25-27-29-31-33-35-49-124(220)221)140(239)176-76-122(218)184-98(42-36-62-174-166(169)170)142(241)192-109(71-86(7)8)150(249)199-113(78-210)153(252)181-90(15)136(235)185-101(51-57-126(224)225)143(242)193-108(70-85(5)6)149(248)195-111(74-97-75-173-82-178-97)152(251)186-102(52-58-127(226)227)144(243)191-107(69-84(3)4)148(247)180-92(17)139(238)203-133(95(20)215)162(261)197-112(73-88(11)12)164(263)209-67-41-47-120(209)158(257)188-99(43-37-63-175-167(171)172)147(246)204-134(96(21)216)161(260)190-105(55-61-130(232)233)163(262)208-66-40-45-118(208)156(255)177-77-123(219)206-64-39-46-119(206)157(256)189-104(54-60-129(230)231)146(245)201-116(81-213)165(264)207-65-38-44-117(207)135(168)234/h75,82-96,98-120,131-134,210-216H,22-74,76-81H2,1-21H3,(H2,168,234)(H,173,178)(H,176,239)(H,177,255)(H,179,240)(H,180,247)(H,181,252)(H,182,259)(H,183,217)(H,184,218)(H,185,235)(H,186,251)(H,187,253)(H,188,257)(H,189,256)(H,190,260)(H,191,243)(H,192,241)(H,193,242)(H,194,244)(H,195,248)(H,196,258)(H,197,261)(H,198,236)(H,199,249)(H,200,250)(H,201,245)(H,202,237)(H,203,238)(H,204,246)(H,205,254)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H4,169,170,174)(H4,171,172,175)/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-/m0/s1
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| InChIKey |
TYKYLDWKGPIVOY-LHTWGCJGSA-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