General Information of the Compound
| Compound ID |
CP0637944
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,104S)-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-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)-4-methyl-1-oxopentan-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-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,74,83,92,101,106-tetracosaoxo-58,61,67,70,76,79,85,88,94,97-decaoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,73,82,91,100,105-tetracosaazatetracosahectane-1,104,124-tricarboxylic acid
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| Structure |
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| Formula |
C191H327N47O70
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| Molecular Weight |
4401.976
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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)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=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](CC(C)C)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/C191H327N47O70/c1-104(2)82-127(223-164(272)112(15)210-161(269)111(14)213-184(292)157(116(19)245)236-181(289)137(96-242)232-177(285)131(86-108(9)10)227-171(279)124(51-56-154(264)265)220-180(288)136(95-241)230-162(270)110(13)209-150(257)102-308-81-76-303-71-64-202-149(256)101-307-80-75-302-70-63-201-148(255)100-306-79-74-301-69-62-200-147(254)99-305-78-73-300-68-61-199-146(253)98-304-77-72-299-67-60-198-141(248)53-48-126(189(297)298)215-142(249)46-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-47-151(258)259)166(274)205-90-143(250)214-120(42-38-58-203-190(193)194)168(276)225-130(85-107(7)8)176(284)231-135(94-240)179(287)212-113(16)163(271)218-122(49-54-152(260)261)169(277)226-129(84-106(5)6)175(283)228-132(88-119-89-197-103-208-119)178(286)219-123(50-55-153(262)263)170(278)224-128(83-105(3)4)174(282)211-114(17)165(273)233-158(117(20)246)186(294)229-133(87-109(11)12)187(295)238-66-41-45-140(238)182(290)221-121(43-39-59-204-191(195)196)172(280)235-159(118(21)247)185(293)222-125(52-57-155(266)267)173(281)234-156(115(18)244)183(291)207-92-144(251)216-134(93-239)167(275)206-91-145(252)217-138(97-243)188(296)237-65-40-44-139(237)160(192)268/h89,103-118,120-140,156-159,239-247H,22-88,90-102H2,1-21H3,(H2,192,268)(H,197,208)(H,198,248)(H,199,253)(H,200,254)(H,201,255)(H,202,256)(H,205,274)(H,206,275)(H,207,291)(H,209,257)(H,210,269)(H,211,282)(H,212,287)(H,213,292)(H,214,250)(H,215,249)(H,216,251)(H,217,252)(H,218,271)(H,219,286)(H,220,288)(H,221,290)(H,222,293)(H,223,272)(H,224,278)(H,225,276)(H,226,277)(H,227,279)(H,228,283)(H,229,294)(H,230,270)(H,231,284)(H,232,285)(H,233,273)(H,234,281)(H,235,280)(H,236,289)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,297,298)(H4,193,194,203)(H4,195,196,204)/t110-,111-,112-,113-,114-,115+,116+,117+,118+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,156-,157-,158-,159-/m0/s1
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| InChIKey |
GGNLRFMGAYAJOC-ILVPIRNXSA-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