General Information of the Compound
| Compound ID |
CP0634750
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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,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15,21-tris((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-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)-12,48-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39,42-bis((R)-1-hydroxyethyl)-18,51-bis(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-15,36,54-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-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C164H278N42O55
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| Molecular Weight |
3718.267
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](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)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(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](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/C164H278N42O55/c1-78(2)64-104(193-155(253)125(84(13)14)199-136(234)88(18)180-156(254)128(91(21)211)204-159(257)131(94(24)214)203-149(247)108(68-82(9)10)191-142(240)101(53-58-123(227)228)185-151(249)112(76-208)195-134(232)85(15)177-116(217)55-50-103(162(260)261)182-115(216)48-38-36-34-32-30-28-26-27-29-31-33-35-37-39-49-120(221)222)138(236)173-72-117(218)181-97(44-40-60-171-163(166)167)139(237)189-107(67-81(7)8)147(245)196-111(75-207)150(248)179-86(16)135(233)183-99(51-56-121(223)224)140(238)190-106(66-80(5)6)146(244)192-109(70-96-71-170-77-176-96)148(246)184-100(52-57-122(225)226)141(239)188-105(65-79(3)4)145(243)178-87(17)137(235)200-129(92(22)212)158(256)194-110(69-83(11)12)160(258)206-63-43-47-114(206)152(250)186-98(45-41-61-172-164(168)169)143(241)202-130(93(23)213)157(255)187-102(54-59-124(229)230)144(242)201-127(90(20)210)154(252)175-73-118(219)197-126(89(19)209)153(251)174-74-119(220)198-132(95(25)215)161(259)205-62-42-46-113(205)133(165)231/h71,77-95,97-114,125-132,207-215H,26-70,72-76H2,1-25H3,(H2,165,231)(H,170,176)(H,173,236)(H,174,251)(H,175,252)(H,177,217)(H,178,243)(H,179,248)(H,180,254)(H,181,218)(H,182,216)(H,183,233)(H,184,246)(H,185,249)(H,186,250)(H,187,255)(H,188,239)(H,189,237)(H,190,238)(H,191,240)(H,192,244)(H,193,253)(H,194,256)(H,195,232)(H,196,245)(H,197,219)(H,198,220)(H,199,234)(H,200,235)(H,201,242)(H,202,241)(H,203,247)(H,204,257)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,260,261)(H4,166,167,171)(H4,168,169,172)/t85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-,129-,130-,131-,132-/m0/s1
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| InChIKey |
UKSUKCFAXQZWEG-RPHQFHTDSA-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