General Information of the Compound
Compound ID |
CP0959611
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Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[[(3S,6S,9S,12R,21R,27R,30S,33S,36S)-27-[[(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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-9-(carboxymethyl)-30-(1H-indol-3-ylmethyl)-33-methyl-6-[(1S)-1-methylpropyl]-2,5,8,11,16,23,29,32,35-nonaoxo-21-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-12-yl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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Formula |
C184H301N59O51S3
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Molecular Weight |
4251.995
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Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)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@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)CSCC(=O)N1
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InChI |
InChI=1S/C184H301N59O51S3/c1-14-17-18-19-20-21-22-23-24-25-29-52-136(251)202-65-71-292-76-77-293-72-66-203-137(252)57-70-291-74-75-294-73-67-204-155(266)114-44-32-59-201-141(256)95-296-93-130(235-177(288)150(106(12)248)240-161(272)118(48-36-63-208-183(195)196)225-176(287)149(105(11)247)241-162(273)120(54-56-143(258)259)222-160(271)121(58-78-295-13)224-167(278)129(92-245)233-165(276)126(82-110-87-200-98-215-110)230-159(270)119(53-55-134(186)249)223-164(275)125(81-109-86-199-97-214-109)229-152(263)102(8)216-157(268)117(47-35-62-207-182(193)194)221-154(265)112(185)91-244)168(279)231-127(84-144(260)261)166(277)238-147(101(7)16-3)175(286)232-128(83-135(187)250)179(290)243-69-38-50-132(243)170(281)217-103(9)153(264)228-124(80-108-85-210-113-43-31-30-42-111(108)113)163(274)234-131(94-297-96-142(257)220-114)169(280)239-148(104(10)246)173(284)213-89-138(253)218-115(45-33-60-205-180(189)190)156(267)211-90-140(255)236-146(100(6)15-2)174(285)226-122(49-37-64-209-184(197)198)178(289)242-68-39-51-133(242)171(282)237-145(99(4)5)172(283)212-88-139(254)219-116(46-34-61-206-181(191)192)158(269)227-123(151(188)262)79-107-40-27-26-28-41-107/h26-28,30-31,40-43,85-87,97-106,112,114-133,145-150,210,244-248H,14-25,29,32-39,44-84,88-96,185H2,1-13H3,(H2,186,249)(H2,187,250)(H2,188,262)(H,199,214)(H,200,215)(H,201,256)(H,202,251)(H,203,252)(H,204,266)(H,211,267)(H,212,283)(H,213,284)(H,216,268)(H,217,281)(H,218,253)(H,219,254)(H,220,257)(H,221,265)(H,222,271)(H,223,275)(H,224,278)(H,225,287)(H,226,285)(H,227,269)(H,228,264)(H,229,263)(H,230,270)(H,231,279)(H,232,286)(H,233,276)(H,234,274)(H,235,288)(H,236,255)(H,237,282)(H,238,277)(H,239,280)(H,240,272)(H,241,273)(H,258,259)(H,260,261)(H4,189,190,205)(H4,191,192,206)(H4,193,194,207)(H4,195,196,208)(H4,197,198,209)/t100-,101-,102-,103-,104+,105+,106+,112-,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,145-,146-,147-,148-,149-,150-/m0/s1
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InChIKey |
NYSJVQRKVUDTDH-YMIACHLBSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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