General Information of the Compound
| Compound ID |
CP0636381
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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)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S)-1-amino-28-((R)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-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-15,33,36,54,57-pentamethyl-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 |
C167H275N43O57
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| Molecular Weight |
3797.281
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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)[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)N1CCC[C@@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C167H275N43O57/c1-82(2)65-107(195-139(240)89(13)182-137(238)88(12)185-160(261)132(94(18)217)208-157(258)117(79-214)204-153(254)111(69-86(9)10)199-147(248)104(54-59-129(232)233)192-156(257)116(78-213)202-140(241)90(14)181-136(237)87(11)180-122(222)56-51-106(165(266)267)187-121(221)45-35-33-31-29-27-25-23-21-22-24-26-28-30-32-34-36-46-126(226)227)142(243)176-73-123(223)186-100(41-37-61-174-166(169)170)144(245)197-110(68-85(7)8)152(253)203-115(77-212)155(256)184-91(15)138(239)190-102(52-57-127(228)229)145(246)198-109(67-84(5)6)151(252)200-112(71-98-72-173-81-179-98)154(255)191-103(53-58-128(230)231)146(247)196-108(66-83(3)4)150(251)183-92(16)141(242)205-133(95(19)218)162(263)201-113(70-97-47-49-99(220)50-48-97)163(264)210-64-40-44-120(210)158(259)193-101(42-38-62-175-167(171)172)148(249)207-134(96(20)219)161(262)194-105(55-60-130(234)235)149(250)206-131(93(17)216)159(260)178-75-124(224)188-114(76-211)143(244)177-74-125(225)189-118(80-215)164(265)209-63-39-43-119(209)135(168)236/h47-50,72,81-96,100-120,131-134,211-220H,21-46,51-71,73-80H2,1-20H3,(H2,168,236)(H,173,179)(H,176,243)(H,177,244)(H,178,260)(H,180,222)(H,181,237)(H,182,238)(H,183,251)(H,184,256)(H,185,261)(H,186,223)(H,187,221)(H,188,224)(H,189,225)(H,190,239)(H,191,255)(H,192,257)(H,193,259)(H,194,262)(H,195,240)(H,196,247)(H,197,245)(H,198,246)(H,199,248)(H,200,252)(H,201,263)(H,202,241)(H,203,253)(H,204,254)(H,205,242)(H,206,250)(H,207,249)(H,208,258)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,266,267)(H4,169,170,174)(H4,171,172,175)/t87-,88-,89-,90-,91-,92-,93+,94+,95+,96+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,131-,132-,133-,134-/m0/s1
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| InChIKey |
WLABZURLLBOYLC-ZZEPUEFGSA-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
Cell-based Assay