General Information of the Compound
| Compound ID |
CP0636525
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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-((R)-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)-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 |
C162H266N42O56
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| Molecular Weight |
3698.148
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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](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/C162H266N42O56/c1-79(2)62-103(189-135(234)86(13)176-132(231)85(12)179-155(254)128(90(17)211)202-152(251)113(76-208)198-148(247)107(66-83(9)10)193-142(241)100(51-56-125(226)227)186-151(250)112(75-207)196-133(232)84(11)175-118(216)53-48-102(160(259)260)181-117(215)42-32-30-28-26-24-22-20-21-23-25-27-29-31-33-43-122(220)221)137(236)171-70-119(217)180-96(38-34-58-169-161(164)165)139(238)191-106(65-82(7)8)147(246)197-111(74-206)150(249)178-87(14)134(233)184-98(49-54-123(222)223)140(239)192-105(64-81(5)6)146(245)194-108(68-94-69-168-78-174-94)149(248)185-99(50-55-124(224)225)141(240)190-104(63-80(3)4)145(244)177-88(15)136(235)199-129(91(18)212)157(256)195-109(67-93-44-46-95(214)47-45-93)158(257)204-61-37-41-116(204)153(252)187-97(39-35-59-170-162(166)167)143(242)201-130(92(19)213)156(255)188-101(52-57-126(228)229)144(243)200-127(89(16)210)154(253)173-72-120(218)182-110(73-205)138(237)172-71-121(219)183-114(77-209)159(258)203-60-36-40-115(203)131(163)230/h44-47,69,78-92,96-116,127-130,205-214H,20-43,48-68,70-77H2,1-19H3,(H2,163,230)(H,168,174)(H,171,236)(H,172,237)(H,173,253)(H,175,216)(H,176,231)(H,177,244)(H,178,249)(H,179,254)(H,180,217)(H,181,215)(H,182,218)(H,183,219)(H,184,233)(H,185,248)(H,186,250)(H,187,252)(H,188,255)(H,189,234)(H,190,240)(H,191,238)(H,192,239)(H,193,241)(H,194,245)(H,195,256)(H,196,232)(H,197,246)(H,198,247)(H,199,235)(H,200,243)(H,201,242)(H,202,251)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,259,260)(H4,164,165,169)(H4,166,167,170)/t84-,85-,86-,87-,88-,89+,90+,91+,92+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115+,116-,127-,128-,129-,130-/m0/s1
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| InChIKey |
VHSDQHXFXUXCAV-BFSKDTMHSA-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