General Information of the Compound
| Compound ID |
CP0634748
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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-12-(2-carboxyethyl)-28-((S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl)-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)-3-(4-hydroxyphenyl)-1-oxopropan-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-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 |
C166H272N42O58
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| Molecular Weight |
3784.238
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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](Cc1ccc(O)cc1)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(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C166H272N42O58/c1-82(2)64-106(193-138(239)89(13)180-135(236)88(12)183-159(260)132(93(17)215)206-155(256)116(79-212)202-151(252)110(68-86(9)10)197-145(246)103(53-58-128(230)231)190-154(255)115(78-211)200-136(237)87(11)179-121(220)55-50-105(164(265)266)185-120(219)44-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-45-125(224)225)140(241)174-72-122(221)184-99(40-36-60-172-165(167)168)142(243)195-109(67-85(7)8)150(251)201-114(77-210)153(254)182-90(14)137(238)188-101(51-56-126(226)227)143(244)196-108(66-84(5)6)149(250)198-111(70-97-71-171-81-178-97)152(253)189-102(52-57-127(228)229)144(245)194-107(65-83(3)4)148(249)181-91(15)139(240)203-133(94(18)216)161(262)199-112(69-96-46-48-98(218)49-47-96)162(263)208-63-39-43-119(208)157(258)191-100(41-37-61-173-166(169)170)146(247)205-134(95(19)217)160(261)192-104(54-59-129(232)233)147(248)204-131(92(16)214)158(259)176-74-123(222)186-113(76-209)141(242)175-73-124(223)187-117(80-213)163(264)207-62-38-42-118(207)156(257)177-75-130(234)235/h46-49,71,81-95,99-119,131-134,209-218H,20-45,50-70,72-80H2,1-19H3,(H,171,178)(H,174,241)(H,175,242)(H,176,259)(H,177,257)(H,179,220)(H,180,236)(H,181,249)(H,182,254)(H,183,260)(H,184,221)(H,185,219)(H,186,222)(H,187,223)(H,188,238)(H,189,253)(H,190,255)(H,191,258)(H,192,261)(H,193,239)(H,194,245)(H,195,243)(H,196,244)(H,197,246)(H,198,250)(H,199,262)(H,200,237)(H,201,251)(H,202,252)(H,203,240)(H,204,248)(H,205,247)(H,206,256)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,265,266)(H4,167,168,172)(H4,169,170,173)/t87-,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-,118-,119-,131-,132-,133-,134-/m0/s1
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| InChIKey |
XMYXVLTZZSGVJP-XMYMXUETSA-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