General Information of the Compound
| Compound ID |
CP0636375
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-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-(3-amino-3-oxopropyl)-12-(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-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C168H272N44O57
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| Molecular Weight |
3820.275
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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(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)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](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)[C@@H](C)O
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| InChI |
InChI=1S/C168H272N44O57/c1-82(2)64-109(198-141(243)89(13)185-139(241)88(12)186-161(263)135(92(16)219)211-158(260)119(80-216)206-152(254)110(65-83(3)4)189-126(229)74-180-144(246)117(78-214)204-140(242)87(11)184-124(227)57-51-107(166(268)269)188-123(226)39-31-29-27-25-23-21-19-20-22-24-26-28-30-32-40-129(232)233)142(244)179-73-125(228)187-100(36-33-61-177-167(172)173)145(247)199-113(68-86(9)10)155(257)205-118(79-215)157(259)194-102(49-55-121(169)224)146(248)191-104(52-58-130(234)235)147(249)201-112(67-85(7)8)154(256)202-114(71-97-72-176-81-183-97)156(258)193-105(53-59-131(236)237)148(250)200-111(66-84(5)6)153(255)192-103(50-56-122(170)225)150(252)210-137(94(18)221)164(266)203-115(70-96-43-47-99(223)48-44-96)165(267)212-63-35-38-120(212)159(261)195-101(37-34-62-178-168(174)175)149(251)209-136(93(17)220)163(265)196-106(54-60-132(238)239)151(253)208-133(90(14)217)160(262)182-75-127(230)190-116(77-213)143(245)181-76-128(231)207-134(91(15)218)162(264)197-108(138(171)240)69-95-41-45-98(222)46-42-95/h41-48,72,81-94,100-120,133-137,213-223H,19-40,49-71,73-80H2,1-18H3,(H2,169,224)(H2,170,225)(H2,171,240)(H,176,183)(H,179,244)(H,180,246)(H,181,245)(H,182,262)(H,184,227)(H,185,241)(H,186,263)(H,187,228)(H,188,226)(H,189,229)(H,190,230)(H,191,248)(H,192,255)(H,193,258)(H,194,259)(H,195,261)(H,196,265)(H,197,264)(H,198,243)(H,199,247)(H,200,250)(H,201,249)(H,202,256)(H,203,266)(H,204,242)(H,205,257)(H,206,254)(H,207,231)(H,208,253)(H,209,251)(H,210,252)(H,211,260)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,268,269)(H4,172,173,177)(H4,174,175,178)/t87-,88-,89-,90+,91+,92+,93+,94+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,133-,134-,135-,136-,137-/m0/s1
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| InChIKey |
MDJAIWTXSMIKIR-OOGSTSQOSA-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