General Information of the Compound
| Compound ID |
CP0638242
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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,30S)-1-amino-30-carboxy-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-31-(4-hydroxyphenyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-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 |
C168H271N41O58
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| Molecular Weight |
3793.245
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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](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)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C168H271N41O58/c1-83(2)65-109(194-140(239)90(13)181-137(236)89(12)184-161(260)134(94(17)216)208-158(257)121(81-214)204-153(252)113(69-87(9)10)198-147(246)106(55-60-131(232)233)191-157(256)120(80-213)202-138(237)88(11)180-124(222)57-52-108(165(264)265)186-123(221)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-128(226)227)142(241)176-74-125(223)185-102(39-36-62-174-167(169)170)144(243)196-112(68-86(7)8)152(251)203-119(79-212)155(254)183-91(14)139(238)189-104(53-58-129(228)229)145(244)197-111(67-85(5)6)151(250)199-114(72-99-73-173-82-179-99)154(253)190-105(54-59-130(230)231)146(245)195-110(66-84(3)4)150(249)182-92(15)141(240)205-135(95(18)217)163(262)200-115(70-97-44-48-100(219)49-45-97)164(263)209-64-38-41-122(209)159(258)192-103(40-37-63-175-168(171)172)148(247)207-136(96(19)218)162(261)193-107(56-61-132(234)235)149(248)206-133(93(16)215)160(259)178-76-127(225)187-117(77-210)143(242)177-75-126(224)188-118(78-211)156(255)201-116(166(266)267)71-98-46-50-101(220)51-47-98/h44-51,73,82-96,102-122,133-136,210-220H,20-43,52-72,74-81H2,1-19H3,(H,173,179)(H,176,241)(H,177,242)(H,178,259)(H,180,222)(H,181,236)(H,182,249)(H,183,254)(H,184,260)(H,185,223)(H,186,221)(H,187,225)(H,188,224)(H,189,238)(H,190,253)(H,191,256)(H,192,258)(H,193,261)(H,194,239)(H,195,245)(H,196,243)(H,197,244)(H,198,246)(H,199,250)(H,200,262)(H,201,255)(H,202,237)(H,203,251)(H,204,252)(H,205,240)(H,206,248)(H,207,247)(H,208,257)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,264,265)(H,266,267)(H4,169,170,174)(H4,171,172,175)/t88-,89-,90-,91-,92-,93+,94+,95+,96+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,133-,134-,135-,136-/m0/s1
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| InChIKey |
HMSLMAKBLFCTRM-LSUFHHKESA-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