General Information of the Compound
| Compound ID |
CP0959574
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| Compound Name |
18-[2-[2-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24S,33R)-3-[[(1S)-2-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-18-(2-methylsulfanylethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-33-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C186H300N56O52S3
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| Molecular Weight |
4248.987
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C186H300N56O52S3/c1-13-101(5)148(176(286)225-124(51-39-70-209-186(199)200)180(290)241-73-41-53-135(241)173(283)236-147(100(3)4)174(284)212-90-140(253)218-118(48-36-67-206-183(193)194)160(270)226-125(153(190)263)82-108-42-28-27-29-43-108)235-141(254)92-211-158(268)117(47-35-66-205-182(191)192)217-139(252)91-213-175(285)150(105(9)245)238-167(277)126(83-109-56-58-112(248)59-57-109)229-165(275)127(84-110-88-210-115-45-33-32-44-113(110)115)227-155(265)104(8)216-172(282)134-52-40-74-242(134)181(291)130(86-137(189)250)231-177(287)149(102(6)14-2)237-168(278)129(87-146(261)262)230-170(280)133-96-297-98-143(256)219-116(157(267)204-72-76-293-78-80-294-79-77-292-75-71-203-138(251)54-30-25-23-21-19-17-15-16-18-20-22-24-26-31-55-144(257)258)46-34-65-202-142(255)97-296-95-132(233-161(271)121(60-62-136(188)249)222-166(276)128(85-111-89-201-99-214-111)228-154(264)103(7)215-159(269)119(49-37-68-207-184(195)196)220-156(266)114(187)93-243)171(281)232-131(94-244)169(279)223-123(64-81-295-12)162(272)221-122(61-63-145(259)260)164(274)240-151(106(10)246)178(288)224-120(50-38-69-208-185(197)198)163(273)239-152(107(11)247)179(289)234-133/h27-29,32-33,42-45,56-59,88-89,99-107,114,116-135,147-152,210,243-248H,13-26,30-31,34-41,46-55,60-87,90-98,187H2,1-12H3,(H2,188,249)(H2,189,250)(H2,190,263)(H,201,214)(H,202,255)(H,203,251)(H,204,267)(H,211,268)(H,212,284)(H,213,285)(H,215,269)(H,216,282)(H,217,252)(H,218,253)(H,219,256)(H,220,266)(H,221,272)(H,222,276)(H,223,279)(H,224,288)(H,225,286)(H,226,270)(H,227,265)(H,228,264)(H,229,275)(H,230,280)(H,231,287)(H,232,281)(H,233,271)(H,234,289)(H,235,254)(H,236,283)(H,237,278)(H,238,277)(H,239,273)(H,240,274)(H,257,258)(H,259,260)(H,261,262)(H4,191,192,205)(H4,193,194,206)(H4,195,196,207)(H4,197,198,208)(H4,199,200,209)/t101-,102-,103-,104-,105+,106+,107+,114-,116+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,147-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
GCDSYQDXLCTRIX-INBPEABMSA-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