General Information of the Compound
| Compound ID |
CP0964703
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| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39R,42S,45S,48S,51S,54S,57S,60R,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(hydroxymethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24,57-bis(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27-diisobutyl-18-isopropyl-39,60-bis(mercaptomethyl)-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid
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| Formula |
C180H274N56O55S2
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| Molecular Weight |
4166.643
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)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](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C180H274N56O55S2/c1-13-88(8)141(232-146(261)103(182)71-97-76-195-83-202-97)172(287)216-113(23-14-15-57-181)175(290)235-63-21-29-129(235)169(284)213-110(49-54-136(250)251)147(262)206-91(11)174(289)234-62-20-28-128(234)168(283)201-78-134(247)207-108(48-53-135(248)249)152(267)226-123(75-139(256)257)157(272)205-90(10)145(260)228-125(80-238)176(291)236-64-22-30-130(236)170(285)214-112(51-56-138(254)255)154(269)212-111(50-55-137(252)253)155(270)229-127(82-293)167(282)225-121(73-132(184)245)162(277)209-105(25-17-59-198-178(189)190)150(265)220-118(69-95-35-43-101(242)44-36-95)160(275)221-117(68-94-33-41-100(241)42-34-94)156(271)204-89(9)144(259)227-124(79-237)165(280)230-126(81-292)166(281)210-106(26-18-60-199-179(191)192)151(266)223-120(72-98-77-196-84-203-98)161(276)222-119(70-96-37-45-102(243)46-38-96)159(274)218-115(65-85(2)3)158(273)224-122(74-133(185)246)163(278)219-116(66-86(4)5)164(279)231-140(87(6)7)171(286)233-142(92(12)239)173(288)215-107(27-19-61-200-180(193)194)148(263)211-109(47-52-131(183)244)153(268)208-104(24-16-58-197-177(187)188)149(264)217-114(143(186)258)67-93-31-39-99(240)40-32-93/h31-46,76-77,83-92,103-130,140-142,237-243,292-293H,13-30,47-75,78-82,181-182H2,1-12H3,(H2,183,244)(H2,184,245)(H2,185,246)(H2,186,258)(H,195,202)(H,196,203)(H,201,283)(H,204,271)(H,205,272)(H,206,262)(H,207,247)(H,208,268)(H,209,277)(H,210,281)(H,211,263)(H,212,269)(H,213,284)(H,214,285)(H,215,288)(H,216,287)(H,217,264)(H,218,274)(H,219,278)(H,220,265)(H,221,275)(H,222,276)(H,223,266)(H,224,273)(H,225,282)(H,226,267)(H,227,259)(H,228,260)(H,229,270)(H,230,280)(H,231,279)(H,232,261)(H,233,286)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H4,187,188,197)(H4,189,190,198)(H4,191,192,199)(H4,193,194,200)/t88-,89-,90-,91-,92+,103-,104-,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-,140-,141-,142-/m0/s1
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| InChIKey |
JJJPXRSQEGVMDC-JXQORBLLSA-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