General Information of the Compound
Compound ID |
CP0638745
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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,21S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-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-16,34,37,55-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-nonadecaazanonaheptacontane-1,79-dioic acid
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Structure |
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Formula |
C161H272N42O55
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Molecular Weight |
3676.186
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Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)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)CCCCCCCCCCCCCCCCCCC(=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)N[C@@H](CO)C(=O)NCC(=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/C161H272N42O55/c1-79(2)62-102(188-133(232)86(14)174-131(230)85(13)178-155(254)127(91(19)210)201-152(251)112(76-207)197-148(247)106(66-83(9)10)192-142(241)100(51-56-124(225)226)185-151(250)111(75-206)195-134(233)88(16)175-138(237)97(48-53-121(219)220)179-116(213)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-120(217)218)136(235)170-70-117(214)180-95(42-38-58-168-160(163)164)139(238)190-105(65-82(7)8)147(246)196-110(74-205)150(249)177-87(15)132(231)183-98(49-54-122(221)222)140(239)191-104(64-81(5)6)146(245)193-107(68-94-69-167-78-173-94)149(248)184-99(50-55-123(223)224)141(240)189-103(63-80(3)4)145(244)176-89(17)135(234)198-128(92(20)211)157(256)194-108(67-84(11)12)158(257)203-61-41-45-115(203)153(252)186-96(43-39-59-169-161(165)166)143(242)200-129(93(21)212)156(255)187-101(52-57-125(227)228)144(243)199-126(90(18)209)154(253)172-72-118(215)181-109(73-204)137(236)171-71-119(216)182-113(77-208)159(258)202-60-40-44-114(202)130(162)229/h69,78-93,95-115,126-129,204-212H,22-68,70-77H2,1-21H3,(H2,162,229)(H,167,173)(H,170,235)(H,171,236)(H,172,253)(H,174,230)(H,175,237)(H,176,244)(H,177,249)(H,178,254)(H,179,213)(H,180,214)(H,181,215)(H,182,216)(H,183,231)(H,184,248)(H,185,250)(H,186,252)(H,187,255)(H,188,232)(H,189,240)(H,190,238)(H,191,239)(H,192,241)(H,193,245)(H,194,256)(H,195,233)(H,196,246)(H,197,247)(H,198,234)(H,199,243)(H,200,242)(H,201,251)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H4,163,164,168)(H4,165,166,169)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,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-/m0/s1
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InChIKey |
GENZJZXBAMALHC-PCBJKIODSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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