General Information of the Compound
| Compound ID |
CP0638967
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,62S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,15S,21S,27S,30S)-1,31-diamino-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(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)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-15,48-bis(3-amino-3-oxopropyl)-12,57-bis(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-36,54-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,64-icosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,63-icosaazadooctacontane-1,62,82-tricarboxylic acid
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| Structure |
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| Formula |
C177H288N46O59
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| Molecular Weight |
4004.514
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| Canonical SMILES |
CC(C)C[C@H](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](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=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](CCC(N)=O)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)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C177H288N46O59/c1-87(2)69-115(212-170(276)140(92(11)12)219-148(254)94(14)195-171(277)144(98(18)231)222-166(272)125(85-227)216-162(268)119(73-91(9)10)210-154(260)109(53-60-128(179)236)204-164(270)123(83-225)214-147(253)93(13)194-151(257)107(56-63-137(246)247)196-131(239)62-55-113(175(281)282)198-130(238)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-136(244)245)149(255)189-78-132(240)197-105(39-36-66-187-176(182)183)152(258)207-118(72-90(7)8)161(267)215-124(84-226)165(271)203-108(52-59-127(178)235)153(259)200-111(57-64-138(248)249)155(261)209-117(71-89(5)6)160(266)211-120(76-102-77-186-86-193-102)163(269)202-112(58-65-139(250)251)156(262)208-116(70-88(3)4)159(265)201-110(54-61-129(180)237)158(264)221-145(99(19)232)173(279)213-121(75-101-46-50-104(234)51-47-101)174(280)223-68-38-41-126(223)167(273)205-106(40-37-67-188-177(184)185)157(263)220-142(96(16)229)169(275)192-81-135(243)217-141(95(15)228)168(274)191-79-133(241)199-122(82-224)150(256)190-80-134(242)218-143(97(17)230)172(278)206-114(146(181)252)74-100-44-48-103(233)49-45-100/h44-51,77,86-99,105-126,140-145,224-234H,20-43,52-76,78-85H2,1-19H3,(H2,178,235)(H2,179,236)(H2,180,237)(H2,181,252)(H,186,193)(H,189,255)(H,190,256)(H,191,274)(H,192,275)(H,194,257)(H,195,277)(H,196,239)(H,197,240)(H,198,238)(H,199,241)(H,200,259)(H,201,265)(H,202,269)(H,203,271)(H,204,270)(H,205,273)(H,206,278)(H,207,258)(H,208,262)(H,209,261)(H,210,260)(H,211,266)(H,212,276)(H,213,279)(H,214,253)(H,215,267)(H,216,268)(H,217,243)(H,218,242)(H,219,254)(H,220,263)(H,221,264)(H,222,272)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,281,282)(H4,182,183,187)(H4,184,185,188)/t93-,94-,95+,96+,97+,98+,99+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,140-,141-,142-,143-,144-,145-/m0/s1
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| InChIKey |
AQFMCHAQHTWXNK-KXQCFMTKSA-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