General Information of the Compound
| Compound ID |
CP0969614
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| Compound Name |
17-[3-[2-[2-[2-[[(3R,6S,9S,12S,15S,18S,21S,24R,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-[[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]amino]-2-oxo-ethyl]-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]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-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]propanoylamino]heptadecanoic acid
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| Formula |
C188H304N56O52S2
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| Molecular Weight |
4244.974
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[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)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCOCCC(=O)NCCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[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)CC(=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)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C188H304N56O52S2/c1-13-16-48-121-163(273)224-125(63-65-148(262)263)166(276)242-154(108(11)248)180(290)226-123(53-40-72-210-187(199)200)165(275)241-155(109(12)249)181(291)236-135(98-298-100-146(259)221-119(160(270)206-74-78-295-80-82-296-81-79-294-77-66-140(253)204-67-35-28-26-24-22-20-18-17-19-21-23-25-27-32-57-147(260)261)50-37-68-205-145(258)99-297-97-134(173(283)234-133(96-246)171(281)223-121)235-164(274)124(62-64-138(190)251)225-168(278)130(86-114-91-203-101-216-114)230-157(267)105(8)217-161(271)122(52-39-71-209-186(197)198)222-159(269)117(189)95-245)172(282)232-131(89-149(264)265)170(280)239-152(104(7)15-3)179(289)233-132(88-139(191)252)183(293)244-76-42-55-136(244)174(284)218-106(9)158(268)229-129(85-112-90-212-118-49-34-33-47-116(112)118)167(277)231-128(84-111-58-60-115(250)61-59-111)169(279)240-153(107(10)247)177(287)215-93-142(255)219-113(46-36-69-207-184(193)194)87-141(254)213-92-144(257)237-151(103(6)14-2)178(288)227-126(54-41-73-211-188(201)202)182(292)243-75-43-56-137(243)175(285)238-150(102(4)5)176(286)214-94-143(256)220-120(51-38-70-208-185(195)196)162(272)228-127(156(192)266)83-110-44-30-29-31-45-110/h29-31,33-34,44-45,47,49,58-61,90-91,101-109,113,117,119-137,150-155,212,245-250H,13-28,32,35-43,46,48,50-57,62-89,92-100,189H2,1-12H3,(H2,190,251)(H2,191,252)(H2,192,266)(H,203,216)(H,204,253)(H,205,258)(H,206,270)(H,213,254)(H,214,286)(H,215,287)(H,217,271)(H,218,284)(H,219,255)(H,220,256)(H,221,259)(H,222,269)(H,223,281)(H,224,273)(H,225,278)(H,226,290)(H,227,288)(H,228,272)(H,229,268)(H,230,267)(H,231,277)(H,232,282)(H,233,289)(H,234,283)(H,235,274)(H,236,291)(H,237,257)(H,238,285)(H,239,280)(H,240,279)(H,241,275)(H,242,276)(H,260,261)(H,262,263)(H,264,265)(H4,193,194,207)(H4,195,196,208)(H4,197,198,209)(H4,199,200,210)(H4,201,202,211)/t103-,104-,105-,106-,107+,108+,109+,113-,117-,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150-,151-,152-,153-,154-,155-/m0/s1
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| InChIKey |
ZVORSRXFFRJFHE-XBBCRCNSSA-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