General Information of the Compound
| Compound ID |
CP0634567
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,98S,103S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S)-1-amino-19-((S)-2-((S)-1-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-ylamino)-4-carboxy-1-oxobutan-2-ylcarbamoyl)pyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19-pentaoxo-2,8,11,14,17-pentaazanonadecan-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)-12,48,57-tris(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,68,77,86,95,100,105-pentacosaoxo-61,64,70,73,79,82,88,91-octaoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,67,76,85,94,99,104-pentacosaazaheptadecahectane-1,98,103,117-tetracarboxylic acid
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| Structure |
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| Formula |
C194H324N48O74
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| Molecular Weight |
4512.988
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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](CCC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=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/C194H324N48O74/c1-100(2)81-126(225-163(277)107(14)210-161(275)106(13)214-186(300)157(112(19)248)239-182(296)135(93-245)234-178(292)130(85-104(9)10)229-171(285)121(49-57-153(268)269)221-181(295)134(92-244)232-164(278)109(16)211-167(281)118(46-54-150(262)263)216-147(258)98-316-80-76-312-72-65-204-146(257)97-315-79-75-311-71-64-203-145(256)96-314-78-74-310-70-63-202-144(255)95-313-77-73-309-69-62-201-140(251)52-44-124(191(305)306)218-142(253)53-45-125(192(307)308)217-141(252)42-30-28-26-24-22-23-25-27-29-31-43-149(260)261)166(280)207-89-143(254)215-116(37-32-60-205-193(196)197)168(282)227-129(84-103(7)8)177(291)233-133(91-243)180(294)213-108(15)162(276)219-119(47-55-151(264)265)169(283)228-128(83-102(5)6)176(290)230-131(87-115-88-200-99-209-115)179(293)220-120(48-56-152(266)267)170(284)226-127(82-101(3)4)175(289)212-110(17)165(279)236-158(113(20)249)188(302)231-132(86-105(11)12)189(303)242-68-36-41-139(242)184(298)222-117(38-33-61-206-194(198)199)173(287)238-159(114(21)250)187(301)224-123(51-59-155(272)273)174(288)237-156(111(18)247)185(299)208-90-148(259)240-66-35-40-138(240)183(297)223-122(50-58-154(270)271)172(286)235-136(94-246)190(304)241-67-34-39-137(241)160(195)274/h88,99-114,116-139,156-159,243-250H,22-87,89-98H2,1-21H3,(H2,195,274)(H,200,209)(H,201,251)(H,202,255)(H,203,256)(H,204,257)(H,207,280)(H,208,299)(H,210,275)(H,211,281)(H,212,289)(H,213,294)(H,214,300)(H,215,254)(H,216,258)(H,217,252)(H,218,253)(H,219,276)(H,220,293)(H,221,295)(H,222,298)(H,223,297)(H,224,301)(H,225,277)(H,226,284)(H,227,282)(H,228,283)(H,229,285)(H,230,290)(H,231,302)(H,232,278)(H,233,291)(H,234,292)(H,235,286)(H,236,279)(H,237,288)(H,238,287)(H,239,296)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H,272,273)(H,305,306)(H,307,308)(H4,196,197,205)(H4,198,199,206)/t106-,107-,108-,109-,110-,111+,112+,113+,114+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,156-,157-,158-,159-/m0/s1
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| InChIKey |
DEQFPOIGSAXSSG-OHZSEJNRSA-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