General Information of the Compound
| Compound ID |
CP0634580
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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)-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 |
C164H270N42O56
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| Molecular Weight |
3726.202
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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(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C164H270N42O56/c1-81(2)64-105(191-137(236)88(13)178-134(233)87(12)181-157(256)130(92(17)213)204-154(253)115(78-210)200-150(249)109(68-85(9)10)195-144(243)102(53-58-127(228)229)188-153(252)114(77-209)198-135(234)86(11)177-120(218)55-50-104(162(261)262)183-119(217)44-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-45-124(222)223)139(238)173-72-121(219)182-98(40-36-60-171-163(166)167)141(240)193-108(67-84(7)8)149(248)199-113(76-208)152(251)180-89(14)136(235)186-100(51-56-125(224)225)142(241)194-107(66-83(5)6)148(247)196-110(70-96-71-170-80-176-96)151(250)187-101(52-57-126(226)227)143(242)192-106(65-82(3)4)147(246)179-90(15)138(237)201-131(93(18)214)159(258)197-111(69-95-46-48-97(216)49-47-95)160(259)206-63-39-43-118(206)155(254)189-99(41-37-61-172-164(168)169)145(244)203-132(94(19)215)158(257)190-103(54-59-128(230)231)146(245)202-129(91(16)212)156(255)175-74-122(220)184-112(75-207)140(239)174-73-123(221)185-116(79-211)161(260)205-62-38-42-117(205)133(165)232/h46-49,71,80-94,98-118,129-132,207-216H,20-45,50-70,72-79H2,1-19H3,(H2,165,232)(H,170,176)(H,173,238)(H,174,239)(H,175,255)(H,177,218)(H,178,233)(H,179,246)(H,180,251)(H,181,256)(H,182,219)(H,183,217)(H,184,220)(H,185,221)(H,186,235)(H,187,250)(H,188,252)(H,189,254)(H,190,257)(H,191,236)(H,192,242)(H,193,240)(H,194,241)(H,195,243)(H,196,247)(H,197,258)(H,198,234)(H,199,248)(H,200,249)(H,201,237)(H,202,245)(H,203,244)(H,204,253)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,261,262)(H4,166,167,171)(H4,168,169,172)/t86-,87-,88-,89-,90-,91+,92+,93+,94+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,129-,130-,131-,132-/m0/s1
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| InChIKey |
VFUISXABFRPMDF-UAONQIJTSA-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
Cell-based Assay