General Information of the Compound
| Compound ID |
CP0634581
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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)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-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)-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 |
C165H274N42O56
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| Molecular Weight |
3742.245
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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](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)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C165H274N42O56/c1-81(2)63-107(193-138(237)89(15)179-135(234)88(14)182-159(258)131(93(19)214)206-156(255)118(79-212)202-151(250)111(67-85(9)10)197-145(244)103(53-58-128(229)230)189-155(254)117(78-211)200-136(235)87(13)178-121(219)55-50-105(163(262)263)184-120(218)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-125(223)224)140(239)174-72-122(220)183-99(41-38-60-172-164(167)168)142(241)195-110(66-84(7)8)150(249)201-116(77-210)153(252)181-90(16)137(236)187-101(51-56-126(225)226)143(242)196-109(65-83(5)6)149(248)198-112(70-97-71-171-80-177-97)152(251)188-102(52-57-127(227)228)144(243)194-108(64-82(3)4)148(247)180-91(17)139(238)203-132(94(20)215)161(260)199-113(68-86(11)12)162(261)207-62-40-43-119(207)157(256)190-100(42-39-61-173-165(169)170)146(245)205-133(95(21)216)160(259)191-104(54-59-129(231)232)147(246)204-130(92(18)213)158(257)176-74-124(222)185-114(75-208)141(240)175-73-123(221)186-115(76-209)154(253)192-106(134(166)233)69-96-46-48-98(217)49-47-96/h46-49,71,80-95,99-119,130-133,208-217H,22-45,50-70,72-79H2,1-21H3,(H2,166,233)(H,171,177)(H,174,239)(H,175,240)(H,176,257)(H,178,219)(H,179,234)(H,180,247)(H,181,252)(H,182,258)(H,183,220)(H,184,218)(H,185,222)(H,186,221)(H,187,236)(H,188,251)(H,189,254)(H,190,256)(H,191,259)(H,192,253)(H,193,237)(H,194,243)(H,195,241)(H,196,242)(H,197,244)(H,198,248)(H,199,260)(H,200,235)(H,201,249)(H,202,250)(H,203,238)(H,204,246)(H,205,245)(H,206,255)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,262,263)(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-,130-,131-,132-,133-/m0/s1
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| InChIKey |
WVZOVKXSKLJEMQ-YBDGFBTASA-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