General Information of the Compound
| Compound ID |
CP0966903
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| Compound Name |
3,3'-((3S,6S,9R,22R,25S,28S,31S,36aS)-9-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S)-33-((1H-imidazol-5-yl)methyl)-1,59-diamino-24-(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,39-triisobutyl-18-isopropyl-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-octadecaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-57-ylcarbamoyl)-22-(2-((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)pyrrolidine-2-carboxamido)acetamido)-25-(carboxymethyl)-31-(hydroxymethyl)-28-methyl-1,4,7,13,18,23,26,29,32-nonaoxotetratriacontahydropyrrolo[2,1-u][1,10,4,7,13,16,19,22,25,28,31]dithianonaazacyclotetratriacontine-3,6-diyl)dipropanoic acid
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| Formula |
C181H279N55O54S2
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| Molecular Weight |
4153.688
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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]1CSCC(=O)NCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)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](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
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| InChI |
InChI=1S/C181H279N55O54S2/c1-15-91(10)142(186)172(285)217-113(25-16-17-57-182)176(289)235-65-23-31-130(235)170(283)214-110(50-54-138(250)251)148(261)207-94(13)175(288)234-64-22-30-129(234)169(282)203-79-135(247)208-127-82-291-84-136(248)197-62-63-198-137(249)85-292-83-128(231-155(268)111(51-55-139(252)253)213-154(267)112(52-56-140(254)255)215-171(284)131-32-24-66-236(131)177(290)126(81-238)230-147(260)93(12)206-157(270)124(77-141(256)257)228-167(127)280)168(281)227-122(75-133(184)245)163(276)211-106(27-19-59-200-179(190)191)151(264)222-119(72-98-37-45-103(242)46-38-98)161(274)223-118(71-97-35-43-102(241)44-36-97)156(269)205-92(11)146(259)229-125(80-237)166(279)221-115(67-87(2)3)158(271)210-107(28-20-60-201-180(192)193)152(265)225-121(74-100-78-196-86-204-100)162(275)224-120(73-99-39-47-104(243)48-40-99)160(273)219-116(68-88(4)5)159(272)226-123(76-134(185)246)164(277)220-117(69-89(6)7)165(278)232-143(90(8)9)173(286)233-144(95(14)239)174(287)216-108(29-21-61-202-181(194)195)149(262)212-109(49-53-132(183)244)153(266)209-105(26-18-58-199-178(188)189)150(263)218-114(145(187)258)70-96-33-41-101(240)42-34-96/h33-48,78,86-95,105-131,142-144,237-243H,15-32,49-77,79-85,182,186H2,1-14H3,(H2,183,244)(H2,184,245)(H2,185,246)(H2,187,258)(H,196,204)(H,197,248)(H,198,249)(H,203,282)(H,205,269)(H,206,270)(H,207,261)(H,208,247)(H,209,266)(H,210,271)(H,211,276)(H,212,262)(H,213,267)(H,214,283)(H,215,284)(H,216,287)(H,217,285)(H,218,263)(H,219,273)(H,220,277)(H,221,279)(H,222,264)(H,223,274)(H,224,275)(H,225,265)(H,226,272)(H,227,281)(H,228,280)(H,229,259)(H,230,260)(H,231,268)(H,232,278)(H,233,286)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,188,189,199)(H4,190,191,200)(H4,192,193,201)(H4,194,195,202)/t91-,92-,93-,94-,95+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,142-,143-,144-/m0/s1
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| InChIKey |
NFPRHCHBUNEHGF-IJIXNSHZSA-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