General Information of the Compound
| Compound ID |
CP0634599
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| Compound Name |
(3S,6S,9S,12S,15R,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)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,15,48-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33,36,54-trimethyl-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 |
C163H274N42O57
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| Molecular Weight |
3734.222
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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](CCC(=O)O)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
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| InChI |
InChI=1S/C163H274N42O57/c1-80(2)63-103(190-135(235)88(15)177-133(233)87(14)179-156(256)129(91(18)212)203-153(253)113(77-209)199-149(249)107(67-84(9)10)194-143(243)100(51-57-126(228)229)187-151(251)111(75-207)197-134(234)86(13)176-118(216)53-47-102(161(261)262)181-117(215)45-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-46-122(220)221)137(237)172-71-119(217)180-95(41-37-59-170-162(165)166)139(239)192-106(66-83(7)8)148(248)198-112(76-208)152(252)186-97(48-54-123(222)223)140(240)184-98(49-55-124(224)225)141(241)193-105(65-82(5)6)147(247)195-108(69-94-70-169-79-175-94)150(250)185-99(50-56-125(226)227)142(242)191-104(64-81(3)4)146(246)178-89(16)136(236)200-130(92(19)213)158(258)196-109(68-85(11)12)159(259)205-62-40-44-116(205)154(254)188-96(42-38-60-171-163(167)168)144(244)202-131(93(20)214)157(257)189-101(52-58-127(230)231)145(245)201-128(90(17)211)155(255)174-73-120(218)182-110(74-206)138(238)173-72-121(219)183-114(78-210)160(260)204-61-39-43-115(204)132(164)232/h70,79-93,95-116,128-131,206-214H,21-69,71-78H2,1-20H3,(H2,164,232)(H,169,175)(H,172,237)(H,173,238)(H,174,255)(H,176,216)(H,177,233)(H,178,246)(H,179,256)(H,180,217)(H,181,215)(H,182,218)(H,183,219)(H,184,240)(H,185,250)(H,186,252)(H,187,251)(H,188,254)(H,189,257)(H,190,235)(H,191,242)(H,192,239)(H,193,241)(H,194,243)(H,195,247)(H,196,258)(H,197,234)(H,198,248)(H,199,249)(H,200,236)(H,201,245)(H,202,244)(H,203,253)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,261,262)(H4,165,166,170)(H4,167,168,171)/t86-,87-,88-,89-,90+,91+,92+,93+,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,128-,129-,130-,131-/m0/s1
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| InChIKey |
CLLGHLBOKBGPOO-BZOQINTHSA-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