General Information of the Compound
| Compound ID |
CP0636073
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| Compound Name |
(4S,7S,10S,13S,16S,19S,22S,25S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-7-((1H-imidazol-5-yl)methyl)-4-((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)-13,49-bis(2-carboxyethyl)-25-(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-19,43,52-tris(hydroxymethyl)-10,22,31,46-tetraisobutyl-16,34,37,55-tetramethyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaoxo-58-palmitamido-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaazahenhexacontane-1,61-dioic acid
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| Structure |
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| Formula |
C162H272N42O54
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| Molecular Weight |
3672.198
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)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](C)C(=O)N[C@@H](C)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](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)[C@@H](C)O
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| InChI |
InChI=1S/C162H272N42O54/c1-23-24-25-26-27-28-29-30-31-32-33-34-35-46-117(213)179-97(47-53-120(216)217)137(235)175-88(17)134(232)194-111(75-206)151(249)183-100(50-56-123(222)223)141(239)191-107(68-83(10)11)148(246)196-112(76-207)152(250)201-127(91(20)210)156(254)178-85(14)131(229)174-86(15)133(231)187-103(64-79(2)3)136(234)171-72-118(214)180-95(41-36-59-169-161(164)165)138(236)189-106(67-82(8)9)147(245)195-110(74-205)150(248)177-87(16)132(230)181-98(48-54-121(218)219)139(237)190-105(66-81(6)7)146(244)192-108(70-94-71-168-78-173-94)149(247)182-99(49-55-122(220)221)140(238)188-104(65-80(4)5)145(243)176-89(18)135(233)198-128(92(21)211)158(256)193-109(69-84(12)13)159(257)204-63-40-45-116(204)154(252)184-96(42-37-60-170-162(166)167)143(241)200-129(93(22)212)157(255)186-102(52-58-125(226)227)144(242)199-126(90(19)209)155(253)172-73-119(215)202-61-39-44-115(202)153(251)185-101(51-57-124(224)225)142(240)197-113(77-208)160(258)203-62-38-43-114(203)130(163)228/h71,78-93,95-116,126-129,205-212H,23-70,72-77H2,1-22H3,(H2,163,228)(H,168,173)(H,171,234)(H,172,253)(H,174,229)(H,175,235)(H,176,243)(H,177,248)(H,178,254)(H,179,213)(H,180,214)(H,181,230)(H,182,247)(H,183,249)(H,184,252)(H,185,251)(H,186,255)(H,187,231)(H,188,238)(H,189,236)(H,190,237)(H,191,239)(H,192,244)(H,193,256)(H,194,232)(H,195,245)(H,196,246)(H,197,240)(H,198,233)(H,199,242)(H,200,241)(H,201,250)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H4,164,165,169)(H4,166,167,170)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-,129-/m0/s1
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| InChIKey |
KOMAMIRDJIDRCI-DTPMAFLSSA-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