General Information of the Compound
| Compound ID |
CP0957974
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| Compound Name |
18-[2-[2-[2-[2-[[(3S,6R,15R,21R,24S,27S,30S,33S,36S)-6-[[(2S)-2-[[(2S)-1-[(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]pyrrolidine-2-carbonyl]amino]-3-carboxy-propanoyl]amino]-21-[[(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]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontane-15-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-18-oxo-octadecanoic acid
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| Formula |
C189H300N58O52S3
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| Molecular Weight |
4313.034
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)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](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=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(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@@H](C)O)C(=O)N1)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/C189H300N58O52S3/c1-11-103(4)151(179(291)229-126(49-36-69-213-189(202)203)182(294)245-72-38-52-139(245)177(289)241-150(102(2)3)178(290)216-92-143(257)221-120(46-33-66-210-186(196)197)162(274)230-127(155(193)267)82-109-40-25-24-26-41-109)240-144(258)93-215-160(272)119(45-32-65-209-185(194)195)224-173(285)136-97-302-99-146(260)222-118(159(271)208-71-76-298-78-80-299-79-77-297-75-70-207-142(256)53-27-22-20-18-16-14-12-13-15-17-19-21-23-28-54-147(261)262)44-31-64-206-145(259)98-301-96-135(174(286)236-133(87-141(192)255)183(295)246-73-37-50-137(246)175(287)220-105(6)157(269)231-129(84-111-89-214-117-43-30-29-42-115(111)117)167(279)233-128(83-110-55-57-114(253)58-56-110)171(283)243-153(107(8)251)181(293)239-136)238-170(282)132(88-149(265)266)235-176(288)138-51-39-74-247(138)184(296)154(108(9)252)244-165(277)122(48-35-68-212-188(200)201)228-180(292)152(106(7)250)242-166(278)124(60-62-148(263)264)225-164(276)125(63-81-300-10)227-172(284)134(95-249)237-169(281)131(86-113-91-205-101-218-113)234-163(275)123(59-61-140(191)254)226-168(280)130(85-112-90-204-100-217-112)232-156(268)104(5)219-161(273)121(47-34-67-211-187(198)199)223-158(270)116(190)94-248/h24-26,29-30,40-43,55-58,89-91,100-108,116,118-139,150-154,214,248-253H,11-23,27-28,31-39,44-54,59-88,92-99,190H2,1-10H3,(H2,191,254)(H2,192,255)(H2,193,267)(H,204,217)(H,205,218)(H,206,259)(H,207,256)(H,208,271)(H,215,272)(H,216,290)(H,219,273)(H,220,287)(H,221,257)(H,222,260)(H,223,270)(H,224,285)(H,225,276)(H,226,280)(H,227,284)(H,228,292)(H,229,291)(H,230,274)(H,231,269)(H,232,268)(H,233,279)(H,234,275)(H,235,288)(H,236,286)(H,237,281)(H,238,282)(H,239,293)(H,240,258)(H,241,289)(H,242,278)(H,243,283)(H,244,277)(H,261,262)(H,263,264)(H,265,266)(H4,194,195,209)(H4,196,197,210)(H4,198,199,211)(H4,200,201,212)(H4,202,203,213)/t103-,104-,105-,106+,107+,108+,116-,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,150-,151-,152-,153-,154-/m0/s1
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| InChIKey |
PCBLSIDUEMBVOX-RLTRTLAUSA-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