General Information of the Compound
| Compound ID |
CP0636698
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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,24S,27S)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12,24-bis(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)-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-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C162H272N42O57
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| Molecular Weight |
3720.195
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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)CCCCCCCCCCCCCCCCC(=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](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)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/C162H272N42O57/c1-78(2)62-102(188-134(234)86(15)175-131(231)85(14)178-155(255)127(90(19)211)202-152(252)112(75-208)197-147(247)106(66-82(9)10)192-140(240)98(49-55-123(224)225)185-151(251)111(74-207)195-132(232)84(13)174-117(215)52-46-101(160(260)261)180-116(214)44-34-32-30-28-26-24-22-23-25-27-29-31-33-35-45-120(218)219)136(236)171-70-118(216)179-94(40-36-58-169-161(164)165)137(237)190-105(65-81(7)8)146(246)196-110(73-206)149(249)177-87(16)133(233)182-96(47-53-121(220)221)138(238)191-104(64-80(5)6)145(245)193-107(68-93-69-168-77-173-93)148(248)183-97(48-54-122(222)223)139(239)189-103(63-79(3)4)144(244)176-88(17)135(235)199-128(91(20)212)157(257)194-108(67-83(11)12)158(258)204-61-39-43-115(204)153(253)186-95(41-37-59-170-162(166)167)142(242)201-129(92(21)213)156(256)187-100(51-57-125(228)229)143(243)200-126(89(18)210)154(254)172-71-119(217)181-109(72-205)150(250)184-99(50-56-124(226)227)141(241)198-113(76-209)159(259)203-60-38-42-114(203)130(163)230/h69,77-92,94-115,126-129,205-213H,22-68,70-76H2,1-21H3,(H2,163,230)(H,168,173)(H,171,236)(H,172,254)(H,174,215)(H,175,231)(H,176,244)(H,177,249)(H,178,255)(H,179,216)(H,180,214)(H,181,217)(H,182,233)(H,183,248)(H,184,250)(H,185,251)(H,186,253)(H,187,256)(H,188,234)(H,189,239)(H,190,237)(H,191,238)(H,192,240)(H,193,245)(H,194,257)(H,195,232)(H,196,246)(H,197,247)(H,198,241)(H,199,235)(H,200,243)(H,201,242)(H,202,252)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,260,261)(H4,164,165,169)(H4,166,167,170)/t84-,85-,86-,87-,88-,89+,90+,91+,92+,94-,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 |
HIPDWEBSJISFKV-MESOVNGESA-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