General Information of the Compound
| Compound ID |
CP0638685
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6,42-bis((1H-imidazol-5-yl)methyl)-3-((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)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,51-bis(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazapentaheptacontane-1,75-dicarboxylic acid
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| Structure |
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| Formula |
C167H276N44O55
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| Molecular Weight |
3780.298
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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](Cc1cnc[nH]1)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(=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/C167H276N44O55/c1-82(2)65-107(194-138(239)89(14)181-136(237)88(13)185-161(262)132(94(19)216)208-155(256)113(72-98-74-174-81-180-98)200-152(253)110(68-85(7)8)198-146(247)104(51-57-128(230)231)190-157(258)116(78-213)202-139(240)91(16)182-142(243)101(48-54-125(224)225)186-121(219)46-34-32-30-28-26-24-22-23-25-27-29-31-33-35-47-124(222)223)141(242)177-75-122(220)187-99(41-36-60-175-166(169)170)143(244)196-111(69-86(9)10)153(254)203-115(77-212)156(257)184-90(15)137(238)188-102(49-55-126(226)227)144(245)197-109(67-84(5)6)151(252)199-112(71-97-73-173-80-179-97)154(255)189-103(50-56-127(228)229)145(246)195-108(66-83(3)4)150(251)183-92(17)140(241)205-133(95(20)217)163(264)201-114(70-87(11)12)164(265)211-64-40-45-120(211)159(260)191-100(42-37-61-176-167(171)172)148(249)207-134(96(21)218)162(263)193-106(53-59-130(234)235)149(250)206-131(93(18)215)160(261)178-76-123(221)209-62-39-44-119(209)158(259)192-105(52-58-129(232)233)147(248)204-117(79-214)165(266)210-63-38-43-118(210)135(168)236/h73-74,80-96,99-120,131-134,212-218H,22-72,75-79H2,1-21H3,(H2,168,236)(H,173,179)(H,174,180)(H,177,242)(H,178,261)(H,181,237)(H,182,243)(H,183,251)(H,184,257)(H,185,262)(H,186,219)(H,187,220)(H,188,238)(H,189,255)(H,190,258)(H,191,260)(H,192,259)(H,193,263)(H,194,239)(H,195,246)(H,196,244)(H,197,245)(H,198,247)(H,199,252)(H,200,253)(H,201,264)(H,202,240)(H,203,254)(H,204,248)(H,205,241)(H,206,250)(H,207,249)(H,208,256)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H4,169,170,175)(H4,171,172,176)/t88-,89-,90-,91-,92-,93+,94+,95+,96+,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 |
UTLDGPSWIIPYAV-OXKFZQLCSA-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