General Information of the Compound
| Compound ID |
CP0636367
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-6,45-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)-18,42,51-tris(hydroxymethyl)-9,21,30-triisobutyl-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 |
C164H270N44O56
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| Molecular Weight |
3754.216
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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](Cc1cnc[nH]1)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/C164H270N44O56/c1-80(2)63-104(191-135(237)86(12)178-133(235)85(11)182-158(260)129(91(17)214)205-154(256)113(76-211)200-151(253)109(69-95-71-171-79-177-95)195-143(245)101(49-55-125(228)229)187-153(255)112(75-210)198-136(238)88(14)179-139(241)98(46-52-122(222)223)183-118(217)44-32-30-28-26-24-22-20-21-23-25-27-29-31-33-45-121(220)221)138(240)174-72-119(218)184-96(39-34-58-172-163(166)167)140(242)193-107(66-83(7)8)149(251)199-111(74-209)152(254)181-87(13)134(236)185-99(47-53-123(224)225)141(243)194-106(65-82(5)6)148(250)196-108(68-94-70-170-78-176-94)150(252)186-100(48-54-124(226)227)142(244)192-105(64-81(3)4)147(249)180-89(15)137(239)202-130(92(18)215)160(262)197-110(67-84(9)10)161(263)208-62-38-43-117(208)156(258)188-97(40-35-59-173-164(168)169)145(247)204-131(93(19)216)159(261)190-103(51-57-127(232)233)146(248)203-128(90(16)213)157(259)175-73-120(219)206-60-37-42-116(206)155(257)189-102(50-56-126(230)231)144(246)201-114(77-212)162(264)207-61-36-41-115(207)132(165)234/h70-71,78-93,96-117,128-131,209-216H,20-69,72-77H2,1-19H3,(H2,165,234)(H,170,176)(H,171,177)(H,174,240)(H,175,259)(H,178,235)(H,179,241)(H,180,249)(H,181,254)(H,182,260)(H,183,217)(H,184,218)(H,185,236)(H,186,252)(H,187,255)(H,188,258)(H,189,257)(H,190,261)(H,191,237)(H,192,244)(H,193,242)(H,194,243)(H,195,245)(H,196,250)(H,197,262)(H,198,238)(H,199,251)(H,200,253)(H,201,246)(H,202,239)(H,203,248)(H,204,247)(H,205,256)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H4,166,167,172)(H4,168,169,173)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-/m0/s1
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| InChIKey |
SOAUZHDKRIMZCV-NUEIFHMISA-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