General Information of the Compound
| Compound ID |
CP0638029
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,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)-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)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-3-hydroxy-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-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 |
C164H270N42O57
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| Molecular Weight |
3742.201
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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)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=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](CO)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](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/C164H270N42O57/c1-81(2)63-104(190-137(237)88(13)178-134(234)87(12)180-157(257)130(91(16)214)203-153(253)114(77-210)199-149(249)108(67-85(9)10)194-143(243)101(52-57-127(229)230)187-152(252)113(76-209)197-135(235)86(11)177-120(219)54-49-103(162(262)263)182-119(218)43-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-44-124(223)224)138(238)173-71-121(220)181-97(39-35-59-171-163(166)167)140(240)191-106(65-83(5)6)147(247)198-112(75-208)151(251)179-89(14)136(236)185-99(50-55-125(225)226)141(241)192-105(64-82(3)4)146(246)195-109(69-95-70-170-80-176-95)150(250)186-100(51-56-126(227)228)142(242)193-107(66-84(7)8)148(248)200-115(78-211)154(254)204-132(93(18)216)159(259)196-110(68-94-45-47-96(217)48-46-94)160(260)206-62-38-42-118(206)155(255)188-98(40-36-60-172-164(168)169)144(244)202-131(92(17)215)158(258)189-102(53-58-128(231)232)145(245)201-129(90(15)213)156(256)175-73-122(221)183-111(74-207)139(239)174-72-123(222)184-116(79-212)161(261)205-61-37-41-117(205)133(165)233/h45-48,70,80-93,97-118,129-132,207-217H,19-44,49-69,71-79H2,1-18H3,(H2,165,233)(H,170,176)(H,173,238)(H,174,239)(H,175,256)(H,177,219)(H,178,234)(H,179,251)(H,180,257)(H,181,220)(H,182,218)(H,183,221)(H,184,222)(H,185,236)(H,186,250)(H,187,252)(H,188,255)(H,189,258)(H,190,237)(H,191,240)(H,192,241)(H,193,242)(H,194,243)(H,195,246)(H,196,259)(H,197,235)(H,198,247)(H,199,249)(H,200,248)(H,201,245)(H,202,244)(H,203,253)(H,204,254)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,262,263)(H4,166,167,171)(H4,168,169,172)/t86-,87-,88-,89-,90+,91+,92+,93+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-/m0/s1
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| InChIKey |
JPKCFPMOINBPTJ-KGIVRMCMSA-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