General Information of the Compound
| Compound ID |
CP0638549
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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)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-30-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-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)-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 |
C159H270N42O55
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| Molecular Weight |
3650.148
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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)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)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C159H270N42O55/c1-77(2)60-101(187-132(230)86(16)174-129(227)85(15)177-153(251)125(90(20)208)200-150(248)112(75-206)196-145(243)105(64-81(9)10)191-139(237)98(50-55-122(222)223)184-149(247)111(74-205)194-130(228)84(14)172-115(212)52-47-100(157(255)256)179-114(211)45-37-35-33-31-29-27-25-23-24-26-28-30-32-34-36-38-46-119(216)217)134(232)168-68-116(213)178-94(42-39-57-166-158(161)162)136(234)189-104(63-80(7)8)144(242)195-110(73-204)148(246)176-87(17)131(229)182-96(48-53-120(218)219)137(235)190-103(62-79(5)6)143(241)192-106(66-93-67-165-76-171-93)146(244)183-97(49-54-121(220)221)138(236)188-102(61-78(3)4)142(240)175-88(18)133(231)197-126(91(21)209)155(253)193-107(65-82(11)12)156(254)201-59-41-44-113(201)151(249)185-95(43-40-58-167-159(163)164)140(238)199-127(92(22)210)154(252)186-99(51-56-123(224)225)141(239)198-124(89(19)207)152(250)170-70-118(215)180-108(71-202)135(233)169-69-117(214)181-109(72-203)147(245)173-83(13)128(160)226/h67,76-92,94-113,124-127,202-210H,23-66,68-75H2,1-22H3,(H2,160,226)(H,165,171)(H,168,232)(H,169,233)(H,170,250)(H,172,212)(H,173,245)(H,174,227)(H,175,240)(H,176,246)(H,177,251)(H,178,213)(H,179,211)(H,180,215)(H,181,214)(H,182,229)(H,183,244)(H,184,247)(H,185,249)(H,186,252)(H,187,230)(H,188,236)(H,189,234)(H,190,235)(H,191,237)(H,192,241)(H,193,253)(H,194,228)(H,195,242)(H,196,243)(H,197,231)(H,198,239)(H,199,238)(H,200,248)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,255,256)(H4,161,162,166)(H4,163,164,167)/t83-,84-,85-,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-,124-,125-,126-,127-/m0/s1
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| InChIKey |
LOJHQUJRGVWOOG-HBRDJIOLSA-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