General Information of the Compound
| Compound ID |
CP0637745
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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)-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-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C161H272N42O55
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| Molecular Weight |
3676.186
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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](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)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/C161H272N42O55/c1-79(2)62-102(188-134(232)87(15)175-131(229)86(14)178-154(252)127(91(19)210)201-151(249)112(76-207)197-147(245)106(66-83(9)10)192-141(239)99(51-56-124(224)225)185-150(248)111(75-206)195-132(230)85(13)174-117(214)53-48-101(159(257)258)180-116(213)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-121(218)219)136(234)170-70-118(215)179-95(42-38-58-168-160(163)164)138(236)190-105(65-82(7)8)146(244)196-110(74-205)149(247)177-88(16)133(231)183-97(49-54-122(220)221)139(237)191-104(64-81(5)6)145(243)193-107(68-94-69-167-78-173-94)148(246)184-98(50-55-123(222)223)140(238)189-103(63-80(3)4)144(242)176-89(17)135(233)198-128(92(20)211)156(254)194-108(67-84(11)12)157(255)203-61-41-45-115(203)152(250)186-96(43-39-59-169-161(165)166)142(240)200-129(93(21)212)155(253)187-100(52-57-125(226)227)143(241)199-126(90(18)209)153(251)172-72-119(216)181-109(73-204)137(235)171-71-120(217)182-113(77-208)158(256)202-60-40-44-114(202)130(162)228/h69,78-93,95-115,126-129,204-212H,22-68,70-77H2,1-21H3,(H2,162,228)(H,167,173)(H,170,234)(H,171,235)(H,172,251)(H,174,214)(H,175,229)(H,176,242)(H,177,247)(H,178,252)(H,179,215)(H,180,213)(H,181,216)(H,182,217)(H,183,231)(H,184,246)(H,185,248)(H,186,250)(H,187,253)(H,188,232)(H,189,238)(H,190,236)(H,191,237)(H,192,239)(H,193,243)(H,194,254)(H,195,230)(H,196,244)(H,197,245)(H,198,233)(H,199,241)(H,200,240)(H,201,249)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,257,258)(H4,163,164,168)(H4,165,166,169)/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-,126-,127-,128-,129-/m0/s1
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| InChIKey |
UVCLGZWMXRVFAG-PCBJKIODSA-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