General Information of the Compound
| Compound ID |
CP0638332
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6,24-bis((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((2S,5S,8S,11S,17S,23S,24R)-23-((S)-2-carbamoylpyrrolidine-1-carbonyl)-8-(2-carboxyethyl)-24-hydroxy-5,11,17-tris((R)-1-hydroxyethyl)-1-(1H-imidazol-5-yl)-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,16,19,22-heptaazapentacosan-2-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)-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 |
C163H266N40O55
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| Molecular Weight |
3666.146
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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](Cc1cnc[nH]1)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](Cc1cnc[nH]1)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
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| InChI |
InChI=1S/C163H266N40O55/c1-79(2)58-104(185-138(232)87(15)175-135(229)86(14)178-158(252)130(92(20)209)201-154(248)115(75-206)195-147(241)107(61-82(7)8)188-143(237)101(49-54-126(224)225)183-153(247)114(74-205)193-136(230)85(13)174-119(214)51-46-103(163(257)258)179-118(213)44-38-36-34-32-30-28-26-24-25-27-29-31-33-35-37-39-45-123(218)219)140(234)168-70-120(215)180-109(64-96-67-165-76-171-96)149(243)189-108(62-83(9)10)148(242)194-113(73-204)152(246)177-88(16)137(231)181-99(47-52-124(220)221)141(235)187-106(60-81(5)6)146(240)190-110(65-97-68-166-77-172-97)150(244)182-100(48-53-125(222)223)142(236)186-105(59-80(3)4)145(239)176-89(17)139(233)198-131(93(21)210)160(254)192-112(63-84(11)12)161(255)203-57-41-43-117(203)155(249)191-111(66-98-69-167-78-173-98)151(245)200-132(94(22)211)159(253)184-102(50-55-127(226)227)144(238)199-129(91(19)208)157(251)170-71-121(216)196-128(90(18)207)156(250)169-72-122(217)197-133(95(23)212)162(256)202-56-40-42-116(202)134(164)228/h67-69,76-95,99-117,128-133,204-212H,24-66,70-75H2,1-23H3,(H2,164,228)(H,165,171)(H,166,172)(H,167,173)(H,168,234)(H,169,250)(H,170,251)(H,174,214)(H,175,229)(H,176,239)(H,177,246)(H,178,252)(H,179,213)(H,180,215)(H,181,231)(H,182,244)(H,183,247)(H,184,253)(H,185,232)(H,186,236)(H,187,235)(H,188,237)(H,189,243)(H,190,240)(H,191,249)(H,192,254)(H,193,230)(H,194,242)(H,195,241)(H,196,216)(H,197,217)(H,198,233)(H,199,238)(H,200,245)(H,201,248)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,257,258)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-,132-,133-/m0/s1
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| InChIKey |
FPFUCMKDBKBPMX-GQBCJCMZSA-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