General Information of the Compound
| Compound ID |
CP0637746
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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)-1-amino-28-((S)-2-((S)-5-amino-1-carboxypentylcarbamoyl)pyrrolidin-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-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 |
C170H281N43O58
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| Molecular Weight |
3855.361
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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)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C170H281N43O58/c1-85(2)68-110(198-141(242)92(13)184-138(239)91(12)187-162(263)135(96(17)220)211-158(259)120(82-217)207-154(255)114(72-89(9)10)202-148(249)106(56-61-132(235)236)194-157(258)119(81-216)205-139(240)90(11)183-125(225)58-53-109(168(270)271)189-124(224)47-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-48-129(229)230)143(244)179-76-126(226)188-102(43-38-64-177-169(172)173)145(246)200-113(71-88(7)8)153(254)206-118(80-215)156(257)186-93(14)140(241)192-104(54-59-130(231)232)146(247)201-112(70-87(5)6)152(253)203-115(74-100-75-176-84-182-100)155(256)193-105(55-60-131(233)234)147(248)199-111(69-86(3)4)151(252)185-94(15)142(243)208-136(97(18)221)164(265)204-116(73-99-49-51-101(223)52-50-99)165(266)212-66-40-45-122(212)159(260)195-103(44-39-65-178-170(174)175)149(250)210-137(98(19)222)163(264)196-107(57-62-133(237)238)150(251)209-134(95(16)219)161(262)181-78-127(227)190-117(79-214)144(245)180-77-128(228)191-121(83-218)166(267)213-67-41-46-123(213)160(261)197-108(167(268)269)42-36-37-63-171/h49-52,75,84-98,102-123,134-137,214-223H,20-48,53-74,76-83,171H2,1-19H3,(H,176,182)(H,179,244)(H,180,245)(H,181,262)(H,183,225)(H,184,239)(H,185,252)(H,186,257)(H,187,263)(H,188,226)(H,189,224)(H,190,227)(H,191,228)(H,192,241)(H,193,256)(H,194,258)(H,195,260)(H,196,264)(H,197,261)(H,198,242)(H,199,248)(H,200,246)(H,201,247)(H,202,249)(H,203,253)(H,204,265)(H,205,240)(H,206,254)(H,207,255)(H,208,243)(H,209,251)(H,210,250)(H,211,259)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,268,269)(H,270,271)(H4,172,173,177)(H4,174,175,178)/t90-,91-,92-,93-,94-,95+,96+,97+,98+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,134-,135-,136-,137-/m0/s1
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| InChIKey |
JSEYFKFVYIGIAP-YLGXHLKYSA-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