General Information of the Compound
| Compound ID |
CP0912688
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| Compound Name |
(3S)-4-[[(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]-3-[[(3R,6S,9S,12S,15S,18S,21S,24R,33R)-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-33-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C187H303N57O52S3
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| Molecular Weight |
4278.029
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=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)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](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](Cc2ccc(O)cc2)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)[C@@H](C)CC)CSCC(=O)N1
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| InChI |
InChI=1S/C187H303N57O52S3/c1-14-17-18-19-20-21-22-23-24-25-29-52-139(253)204-69-75-294-80-81-295-76-70-205-140(254)61-74-293-78-79-296-77-71-206-158(268)117-44-32-63-203-144(258)98-298-96-133(235-162(272)122(57-59-137(189)251)224-167(277)129(86-112-90-202-100-216-112)230-155(265)104(8)217-160(270)120(47-35-66-209-185(196)197)222-157(267)115(188)94-245)172(282)234-132(95-246)170(280)225-124(62-82-297-13)163(273)223-123(58-60-146(260)261)165(275)242-152(107(11)248)179(289)226-121(48-36-67-210-186(198)199)164(274)241-153(108(12)249)180(290)236-134(97-299-99-145(259)221-117)171(281)232-130(88-147(262)263)169(279)239-150(103(7)16-3)178(288)233-131(87-138(190)252)182(292)244-73-38-50-135(244)173(283)218-105(9)156(266)229-128(85-111-89-212-116-43-31-30-42-114(111)116)166(276)231-127(84-110-53-55-113(250)56-54-110)168(278)240-151(106(10)247)176(286)215-92-141(255)219-118(45-33-64-207-183(192)193)159(269)213-93-143(257)237-149(102(6)15-2)177(287)227-125(49-37-68-211-187(200)201)181(291)243-72-39-51-136(243)174(284)238-148(101(4)5)175(285)214-91-142(256)220-119(46-34-65-208-184(194)195)161(271)228-126(154(191)264)83-109-40-27-26-28-41-109/h26-28,30-31,40-43,53-56,89-90,100-108,115,117-136,148-153,212,245-250H,14-25,29,32-39,44-52,57-88,91-99,188H2,1-13H3,(H2,189,251)(H2,190,252)(H2,191,264)(H,202,216)(H,203,258)(H,204,253)(H,205,254)(H,206,268)(H,213,269)(H,214,285)(H,215,286)(H,217,270)(H,218,283)(H,219,255)(H,220,256)(H,221,259)(H,222,267)(H,223,273)(H,224,277)(H,225,280)(H,226,289)(H,227,287)(H,228,271)(H,229,266)(H,230,265)(H,231,276)(H,232,281)(H,233,288)(H,234,282)(H,235,272)(H,236,290)(H,237,257)(H,238,284)(H,239,279)(H,240,278)(H,241,274)(H,242,275)(H,260,261)(H,262,263)(H4,192,193,207)(H4,194,195,208)(H4,196,197,209)(H4,198,199,210)(H4,200,201,211)/t102-,103-,104-,105-,106+,107+,108+,115-,117+,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,148-,149-,150-,151-,152-,153-/m0/s1
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| InChIKey |
GHWGSGOMHRTQAC-UPBXRCQVSA-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