General Information of the Compound
| Compound ID |
CP0636408
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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-((2S,3R)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15,21-tris((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-6-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,18,48-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39,42-bis((R)-1-hydroxyethyl)-51-(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-trimethyl-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 |
C167H282N42O57
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| Molecular Weight |
3790.33
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](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@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)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(=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](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C167H282N42O57/c1-79(2)66-106(196-157(257)127(85(13)14)201-139(239)88(17)182-158(258)130(91(20)213)206-161(261)133(94(23)216)204-152(252)110(70-83(9)10)194-145(245)103(54-60-125(232)233)188-153(253)113(77-210)198-137(237)86(15)180-117(220)56-50-105(165(265)266)184-116(219)48-38-36-34-32-30-28-26-27-29-31-33-35-37-39-49-121(224)225)140(240)176-74-118(221)183-98(44-40-62-174-166(169)170)142(242)191-107(67-80(3)4)148(248)186-100(51-57-122(226)227)141(241)181-87(16)138(238)185-101(52-58-123(228)229)143(243)192-108(68-81(5)6)149(249)195-111(72-97-73-173-78-179-97)150(250)187-102(53-59-124(230)231)144(244)193-109(69-82(7)8)151(251)205-134(95(24)217)162(262)207-132(93(22)215)160(260)197-112(71-84(11)12)163(263)209-65-43-47-115(209)154(254)189-99(45-41-63-175-167(171)172)146(246)203-131(92(21)214)159(259)190-104(55-61-126(234)235)147(247)202-129(90(19)212)156(256)178-75-119(222)199-128(89(18)211)155(255)177-76-120(223)200-135(96(25)218)164(264)208-64-42-46-114(208)136(168)236/h73,78-96,98-115,127-135,210-218H,26-72,74-77H2,1-25H3,(H2,168,236)(H,173,179)(H,176,240)(H,177,255)(H,178,256)(H,180,220)(H,181,241)(H,182,258)(H,183,221)(H,184,219)(H,185,238)(H,186,248)(H,187,250)(H,188,253)(H,189,254)(H,190,259)(H,191,242)(H,192,243)(H,193,244)(H,194,245)(H,195,249)(H,196,257)(H,197,260)(H,198,237)(H,199,222)(H,200,223)(H,201,239)(H,202,247)(H,203,246)(H,204,252)(H,205,251)(H,206,261)(H,207,262)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,265,266)(H4,169,170,174)(H4,171,172,175)/t86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,127-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
JLPMQRXDXVWSSN-COQVOYJVSA-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
Protein ID: PT05593, Calcitonin receptor