General Information of the Compound
| Compound ID |
CP0964726
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| Compound Name |
3,3'-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,48R,53aS)-30-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-33-((1H-imidazol-5-yl)methyl)-1,41-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12-(3-guanidinopropyl)-30-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-1,41-diimino-21,27-diisobutyl-18-isopropyl-8,11,14,17,20,23,26,29,32,35-decaoxo-2,7,10,13,16,19,22,25,28,31,34,40-dodecaazahentetracontan-36-ylcarbamoyl)-48-((6S,9S,12S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-12-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-12-(2-amino-2-oxoethyl)-15-(3-guanidinopropyl)-18,21-bis(4-hydroxybenzyl)-27-(hydroxymethyl)-9-isobutyl-24-methyl-1,4,7,10,13,16,19,22,25,28,34,44,49-tridecaoxopentacontahydro-1H-pyrrolo[2,1-g<sub>1</sub>][1,38,4,7,10,13,16,19,22,25,28,31,34,41,49]dithiatridecaazacyclohenpentacontine-3,6-diyl)dipropanoic acid
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| Formula |
C188H291N55O55S2
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| Molecular Weight |
4265.86
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
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| InChI |
InChI=1S/C188H291N55O55S2/c1-15-97(10)149(193)179(293)224-120(30-19-20-64-189)183(297)242-72-28-36-136(242)177(291)221-117(56-61-145(258)259)155(269)214-100(13)182(296)241-71-27-35-135(241)176(290)210-86-141(253)215-115(55-60-144(256)257)160(274)235-131(84-148(264)265)165(279)213-99(12)154(268)238-134-89-300-91-143(255)205-66-22-18-16-17-21-65-204-142(254)90-299-88-133(237-174(288)132(87-244)236-153(267)98(11)212-164(278)125(78-103-40-48-108(247)49-41-103)230-169(283)126(79-104-42-50-109(248)51-43-104)229-158(272)112(32-24-68-207-186(197)198)217-171(285)129(82-139(191)251)233-166(280)122(74-93(2)3)226-163(277)118(57-62-146(260)261)220-162(276)119(58-63-147(262)263)222-178(292)137-37-29-73-243(137)184(134)298)175(289)218-113(33-25-69-208-187(199)200)159(273)232-128(81-106-85-203-92-211-106)170(284)231-127(80-105-44-52-110(249)53-45-105)168(282)227-123(75-94(4)5)167(281)234-130(83-140(192)252)172(286)228-124(76-95(6)7)173(287)239-150(96(8)9)180(294)240-151(101(14)245)181(295)223-114(34-26-70-209-188(201)202)156(270)219-116(54-59-138(190)250)161(275)216-111(31-23-67-206-185(195)196)157(271)225-121(152(194)266)77-102-38-46-107(246)47-39-102/h38-53,85,92-101,111-137,149-151,244-249H,15-37,54-84,86-91,189,193H2,1-14H3,(H2,190,250)(H2,191,251)(H2,192,252)(H2,194,266)(H,203,211)(H,204,254)(H,205,255)(H,210,290)(H,212,278)(H,213,279)(H,214,269)(H,215,253)(H,216,275)(H,217,285)(H,218,289)(H,219,270)(H,220,276)(H,221,291)(H,222,292)(H,223,295)(H,224,293)(H,225,271)(H,226,277)(H,227,282)(H,228,286)(H,229,272)(H,230,283)(H,231,284)(H,232,273)(H,233,280)(H,234,281)(H,235,274)(H,236,267)(H,237,288)(H,238,268)(H,239,287)(H,240,294)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H4,195,196,206)(H4,197,198,207)(H4,199,200,208)(H4,201,202,209)/t97-,98-,99-,100-,101+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,149-,150-,151-/m0/s1
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| InChIKey |
OOMLHXHRUNEATO-HKMCSLCLSA-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