General Information of the Compound
| Compound ID |
CP0636370
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,57S)-6-((1H-imidazol-5-yl)methyl)-48-((S)-2-acetamidopropanoylthioamino)-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-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42-bis(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,54,59-heptadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,53,58-heptadecaazapentaheptacontane-1,57,75-tricarboxylic acid
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| Structure |
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| Formula |
C159H270N42O52S
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| Molecular Weight |
3634.218
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| Canonical SMILES |
CC(=O)N[C@@H](C)C(=O)SN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C159H270N42O52S/c1-79(2)63-103(186-132(227)86(14)174-130(225)85(13)177-151(246)126(91(19)207)198-148(243)112(76-204)194-145(240)107(67-83(9)10)190-141(236)101(199-254-157(253)89(17)173-94(22)210)43-37-38-58-166-116(211)54-50-102(156(251)252)179-117(212)48-35-33-31-29-27-25-23-24-26-28-30-32-34-36-49-121(216)217)134(229)169-71-118(213)178-96(44-39-59-167-158(161)162)136(231)188-106(66-82(7)8)144(239)193-111(75-203)147(242)176-87(15)131(226)182-98(51-55-122(218)219)137(232)189-105(65-81(5)6)143(238)191-108(69-95-70-165-78-172-95)146(241)183-99(52-56-123(220)221)138(233)187-104(64-80(3)4)142(237)175-88(16)133(228)195-127(92(20)208)153(248)192-109(68-84(11)12)154(249)201-62-42-47-115(201)149(244)184-97(45-40-60-168-159(163)164)139(234)197-128(93(21)209)152(247)185-100(53-57-124(222)223)140(235)196-125(90(18)206)150(245)171-73-119(214)180-110(74-202)135(230)170-72-120(215)181-113(77-205)155(250)200-61-41-46-114(200)129(160)224/h70,78-93,96-115,125-128,199,202-209H,23-69,71-77H2,1-22H3,(H2,160,224)(H,165,172)(H,166,211)(H,169,229)(H,170,230)(H,171,245)(H,173,210)(H,174,225)(H,175,237)(H,176,242)(H,177,246)(H,178,213)(H,179,212)(H,180,214)(H,181,215)(H,182,226)(H,183,241)(H,184,244)(H,185,247)(H,186,227)(H,187,233)(H,188,231)(H,189,232)(H,190,236)(H,191,238)(H,192,248)(H,193,239)(H,194,240)(H,195,228)(H,196,235)(H,197,234)(H,198,243)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,251,252)(H4,161,162,167)(H4,163,164,168)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-/m0/s1
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| InChIKey |
WULNGTQLUMPOHE-QHLIUQDXSA-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