General Information of the Compound
| Compound ID |
CP0634747
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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-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 |
C161H272N42O55
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| Molecular Weight |
3676.186
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](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(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/c1-78(2)61-101(192-153(251)125(84(13)14)197-133(231)88(18)177-154(252)127(90(20)210)201-150(248)111(75-207)196-146(244)105(65-82(9)10)190-140(238)98(50-55-123(224)225)184-149(247)110(74-206)194-131(229)85(15)174-116(214)52-47-100(159(257)258)179-115(213)45-35-33-31-29-27-25-23-24-26-28-30-32-34-36-46-120(218)219)135(233)170-69-117(215)178-94(41-37-57-168-160(163)164)137(235)188-104(64-81(7)8)145(243)195-109(73-205)148(246)176-86(16)132(230)182-96(48-53-121(220)221)138(236)189-103(63-80(5)6)144(242)191-106(67-93-68-167-77-173-93)147(245)183-97(49-54-122(222)223)139(237)187-102(62-79(3)4)143(241)175-87(17)134(232)198-128(91(21)211)156(254)193-107(66-83(11)12)157(255)203-60-40-44-114(203)151(249)185-95(42-38-58-169-161(165)166)141(239)200-129(92(22)212)155(253)186-99(51-56-124(226)227)142(240)199-126(89(19)209)152(250)172-71-118(216)180-108(72-204)136(234)171-70-119(217)181-112(76-208)158(256)202-59-39-43-113(202)130(162)228/h68,77-92,94-114,125-129,204-212H,23-67,69-76H2,1-22H3,(H2,162,228)(H,167,173)(H,170,233)(H,171,234)(H,172,250)(H,174,214)(H,175,241)(H,176,246)(H,177,252)(H,178,215)(H,179,213)(H,180,216)(H,181,217)(H,182,230)(H,183,245)(H,184,247)(H,185,249)(H,186,253)(H,187,237)(H,188,235)(H,189,236)(H,190,238)(H,191,242)(H,192,251)(H,193,254)(H,194,229)(H,195,243)(H,196,244)(H,197,231)(H,198,232)(H,199,240)(H,200,239)(H,201,248)(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+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-,129-/m0/s1
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| InChIKey |
DFJQVFDXUHDLDY-COJFGNDKSA-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