General Information of the Compound
| Compound ID |
CP0664133
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| Compound Name |
WEAWDRAIAEYAARIEALIRAAQEQQEKNEAALREL
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| Structure |
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| Formula |
C185H291N55O58
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| Molecular Weight |
4213.69
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=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)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
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| InChI |
InChI=1S/C185H291N55O58/c1-23-87(10)143(238-155(271)99(22)213-157(273)110(41-32-70-200-182(192)193)221-176(292)129(81-142(260)261)236-174(290)127(79-102-83-205-108-39-29-27-37-105(102)108)233-154(270)97(20)211-159(275)117(52-62-135(246)247)219-156(272)106(187)78-101-82-204-107-38-28-26-36-104(101)107)178(294)215-98(21)151(267)218-120(55-65-138(252)253)169(285)234-126(77-100-45-47-103(241)48-46-100)172(288)214-92(15)148(264)206-93(16)149(265)216-113(44-35-73-203-185(198)199)171(287)239-144(88(11)24-2)180(296)230-119(54-64-137(250)251)161(277)212-96(19)153(269)232-125(75-85(6)7)177(293)240-145(89(12)25-3)179(295)229-111(42-33-71-201-183(194)195)158(274)209-90(13)146(262)207-94(17)150(266)217-114(49-59-131(188)242)164(280)226-122(57-67-140(256)257)168(284)224-115(50-60-132(189)243)165(281)223-116(51-61-133(190)244)166(282)227-121(56-66-139(254)255)167(283)220-109(40-30-31-69-186)163(279)235-128(80-134(191)245)175(291)228-118(53-63-136(248)249)160(276)210-91(14)147(263)208-95(18)152(268)231-124(74-84(4)5)173(289)222-112(43-34-72-202-184(196)197)162(278)225-123(58-68-141(258)259)170(286)237-130(181(297)298)76-86(8)9/h26-29,36-39,45-48,82-99,106,109-130,143-145,204-205,241H,23-25,30-35,40-44,49-81,186-187H2,1-22H3,(H2,188,242)(H2,189,243)(H2,190,244)(H2,191,245)(H,206,264)(H,207,262)(H,208,263)(H,209,274)(H,210,276)(H,211,275)(H,212,277)(H,213,273)(H,214,288)(H,215,294)(H,216,265)(H,217,266)(H,218,267)(H,219,272)(H,220,283)(H,221,292)(H,222,289)(H,223,281)(H,224,284)(H,225,278)(H,226,280)(H,227,282)(H,228,291)(H,229,295)(H,230,296)(H,231,268)(H,232,269)(H,233,270)(H,234,285)(H,235,279)(H,236,290)(H,237,286)(H,238,271)(H,239,287)(H,240,293)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,297,298)(H4,192,193,200)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,143-,144-,145-/m0/s1
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| InChIKey |
DLPKFEIHGKNISM-BZZBYGRJSA-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