General Information of the Compound
| Compound ID |
CP0639026
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-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)-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-7,16,37,55-tetramethyl-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 |
C163H276N40O56
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| Molecular Weight |
3692.225
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| Canonical SMILES |
CC(C)C[C@H](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](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/C163H276N40O56/c1-79(2)67-103(190-156(254)126(85(13)14)196-135(233)90(19)177-157(255)128(92(21)209)200-152(250)111(77-206)194-149(247)107(71-83(9)10)189-142(240)100(53-59-123(223)224)182-151(249)110(76-205)192-134(232)88(17)173-138(236)97(50-56-120(217)218)178-116(212)48-36-34-32-30-28-26-24-25-27-29-31-33-35-37-49-119(215)216)137(235)171-73-117(213)179-95(43-38-62-169-162(165)166)139(237)188-106(70-82(7)8)148(246)193-109(75-204)150(248)176-87(16)133(231)181-99(52-58-122(221)222)141(239)186-104(68-80(3)4)146(244)174-86(15)132(230)180-98(51-57-121(219)220)140(238)187-105(69-81(5)6)147(245)175-89(18)136(234)197-129(93(22)210)159(257)191-108(72-84(11)12)160(258)203-66-42-47-115(203)154(252)183-96(44-39-63-170-163(167)168)144(242)199-130(94(23)211)158(256)185-102(55-61-125(227)228)145(243)198-127(91(20)208)155(253)172-74-118(214)201-64-41-46-114(201)153(251)184-101(54-60-124(225)226)143(241)195-112(78-207)161(259)202-65-40-45-113(202)131(164)229/h79-115,126-130,204-211H,24-78H2,1-23H3,(H2,164,229)(H,171,235)(H,172,253)(H,173,236)(H,174,244)(H,175,245)(H,176,248)(H,177,255)(H,178,212)(H,179,213)(H,180,230)(H,181,231)(H,182,249)(H,183,252)(H,184,251)(H,185,256)(H,186,239)(H,187,238)(H,188,237)(H,189,240)(H,190,254)(H,191,257)(H,192,232)(H,193,246)(H,194,247)(H,195,241)(H,196,233)(H,197,234)(H,198,243)(H,199,242)(H,200,250)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H4,165,166,169)(H4,167,168,170)/t86-,87-,88-,89-,90-,91+,92+,93+,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
VBZBKUBDYLOCTK-ZIHHHAHQSA-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