General Information of the Compound
| Compound ID |
CP0636374
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15-bis((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C164H272N42O54
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| Molecular Weight |
3696.22
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](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](Cc1ccc(O)cc1)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](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C164H272N42O54/c1-81(2)64-105(194-156(253)128(86(11)12)200-137(234)90(16)181-157(254)130(92(18)212)204-153(250)115(79-210)198-148(245)106(65-82(3)4)184-121(220)73-174-141(238)113(77-208)196-135(232)87(13)178-119(218)56-52-104(162(259)260)183-118(217)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-124(223)224)139(236)173-72-120(219)182-99(42-38-60-171-163(166)167)142(239)191-109(68-85(9)10)150(247)197-114(78-209)152(249)180-88(14)136(233)186-101(53-57-125(225)226)143(240)192-108(67-84(7)8)149(246)193-110(70-97-71-170-80-177-97)151(248)187-102(54-58-126(227)228)144(241)190-107(66-83(5)6)147(244)179-89(15)138(235)201-131(93(19)213)159(256)195-111(69-96-48-50-98(216)51-49-96)160(257)206-63-41-45-117(206)154(251)188-100(43-39-61-172-164(168)169)145(242)203-132(94(20)214)158(255)189-103(55-59-127(229)230)146(243)202-129(91(17)211)155(252)176-74-122(221)185-112(76-207)140(237)175-75-123(222)199-133(95(21)215)161(258)205-62-40-44-116(205)134(165)231/h48-51,71,80-95,99-117,128-133,207-216H,22-47,52-70,72-79H2,1-21H3,(H2,165,231)(H,170,177)(H,173,236)(H,174,238)(H,175,237)(H,176,252)(H,178,218)(H,179,244)(H,180,249)(H,181,254)(H,182,219)(H,183,217)(H,184,220)(H,185,221)(H,186,233)(H,187,248)(H,188,251)(H,189,255)(H,190,241)(H,191,239)(H,192,240)(H,193,246)(H,194,253)(H,195,256)(H,196,232)(H,197,247)(H,198,245)(H,199,222)(H,200,234)(H,201,235)(H,202,243)(H,203,242)(H,204,250)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,259,260)(H4,166,167,171)(H4,168,169,172)/t87-,88-,89-,90-,91+,92+,93+,94+,95+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
SGNMWLPVJYQXSL-PIWUVVQVSA-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