General Information of the Compound
| Compound ID |
CP0959612
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| Compound Name |
18-[2-[2-[2-[2-[[(3S,6S,9S,12R,21R,27R,30S,33S,36S)-12-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(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]-4-carboxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-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-14,25-dithia-1,4,7,10,17,22,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-21-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C183H298N58O51S3
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| Molecular Weight |
4222.953
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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]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)CCCNC(=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)N1)[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/C183H298N58O51S3/c1-13-99(5)145(173(284)224-121(51-39-66-207-183(196)197)177(288)240-69-41-53-132(240)170(281)235-144(98(3)4)171(282)210-87-137(251)217-115(48-36-63-204-180(190)191)157(268)225-122(150(187)261)78-106-42-28-27-29-43-106)234-138(252)89-209-155(266)114(47-35-62-203-179(188)189)216-136(250)88-211-172(283)147(103(9)244)237-168(279)130-93-295-95-140(254)218-113(154(265)202-68-72-291-74-76-292-75-73-290-71-67-201-135(249)54-30-25-23-21-19-17-15-16-18-20-22-24-26-31-55-141(255)256)46-34-61-200-139(253)94-294-92-129(167(278)229-126(83-143(259)260)165(276)236-146(100(6)14-2)174(285)230-127(82-134(186)248)178(289)241-70-40-52-131(241)169(280)215-102(8)152(263)226-123(162(273)232-130)79-107-84-208-112-45-33-32-44-110(107)112)233-176(287)149(105(11)246)238-160(271)117(50-38-65-206-182(194)195)223-175(286)148(104(10)245)239-161(272)119(57-59-142(257)258)220-159(270)120(60-77-293-12)222-166(277)128(91-243)231-164(275)125(81-109-86-199-97-213-109)228-158(269)118(56-58-133(185)247)221-163(274)124(80-108-85-198-96-212-108)227-151(262)101(7)214-156(267)116(49-37-64-205-181(192)193)219-153(264)111(184)90-242/h27-29,32-33,42-45,84-86,96-105,111,113-132,144-149,208,242-246H,13-26,30-31,34-41,46-83,87-95,184H2,1-12H3,(H2,185,247)(H2,186,248)(H2,187,261)(H,198,212)(H,199,213)(H,200,253)(H,201,249)(H,202,265)(H,209,266)(H,210,282)(H,211,283)(H,214,267)(H,215,280)(H,216,250)(H,217,251)(H,218,254)(H,219,264)(H,220,270)(H,221,274)(H,222,277)(H,223,286)(H,224,284)(H,225,268)(H,226,263)(H,227,262)(H,228,269)(H,229,278)(H,230,285)(H,231,275)(H,232,273)(H,233,287)(H,234,252)(H,235,281)(H,236,276)(H,237,279)(H,238,271)(H,239,272)(H,255,256)(H,257,258)(H,259,260)(H4,188,189,203)(H4,190,191,204)(H4,192,193,205)(H4,194,195,206)(H4,196,197,207)/t99-,100-,101-,102-,103+,104+,105+,111-,113+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,144-,145-,146-,147-,148-,149-/m0/s1
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| InChIKey |
KOXAZPLAVGOYOT-KSQMHPOESA-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