General Information of the Compound
| Compound ID |
CP0871011
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(21R,24S,27S,30S,33S,36S,39S,42R)-42-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-24-(4-aminobutyl)-33,36,39-tris(2-carboxyethyl)-10-[6-(hexadecanoylamino)hexylcarbamoyl]-27,30-dimethyl-4,12,16,23,26,29,32,35,38,41,47,48,49-tridecaoxo-19,44-dithia-1,5,11,15,22,25,28,31,34,37,40-undecazatricyclo[43.2.1.115,18]nonatetracontane-21-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Formula |
C197H300N44O58S2
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| Molecular Weight |
4276.951
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
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| InChI |
InChI=1S/C197H300N44O58S2/c1-17-20-21-22-23-24-25-26-27-28-29-30-36-57-146(248)205-83-46-31-32-47-85-207-170(273)125-56-42-48-84-206-147(249)78-86-240-151(253)96-143(194(240)297)300-102-141(231-179(282)135(90-115-58-62-119(245)63-59-115)224-177(280)133(71-77-158(265)266)222-192(295)165(113(14)244)238-188(291)160(106(6)7)234-185(288)140(95-159(267)268)227-181(284)139(94-145(202)247)229-193(296)164(112(13)243)237-184(287)137(91-116-60-64-120(246)65-61-116)228-191(294)163(111(12)242)233-150(252)101-210-172(275)128(66-72-153(255)256)232-196(299)197(15,16)239-169(272)122(201)93-118-99-204-104-211-118)186(289)219-131(69-75-156(261)262)176(279)218-130(68-74-155(259)260)175(278)217-129(67-73-154(257)258)173(276)213-109(10)167(270)212-110(11)168(271)216-127(55-41-45-82-200)174(277)230-142(103-301-144-97-152(254)241(195(144)298)87-79-148(250)215-125)187(290)225-136(89-114-49-34-33-35-50-114)183(286)236-162(108(9)19-3)190(293)221-132(70-76-157(263)264)178(281)226-138(92-117-98-208-123-52-38-37-51-121(117)123)180(283)223-134(88-105(4)5)182(285)235-161(107(8)18-2)189(292)220-126(54-40-44-81-199)171(274)209-100-149(251)214-124(166(203)269)53-39-43-80-198/h33-35,37-38,49-52,58-65,98-99,104-113,122,124-144,160-165,208,242-246H,17-32,36,39-48,53-57,66-97,100-103,198-201H2,1-16H3,(H2,202,247)(H2,203,269)(H,204,211)(H,205,248)(H,206,249)(H,207,273)(H,209,274)(H,210,275)(H,212,270)(H,213,276)(H,214,251)(H,215,250)(H,216,271)(H,217,278)(H,218,279)(H,219,289)(H,220,292)(H,221,293)(H,222,295)(H,223,283)(H,224,280)(H,225,290)(H,226,281)(H,227,284)(H,228,294)(H,229,296)(H,230,277)(H,231,282)(H,232,299)(H,233,252)(H,234,288)(H,235,285)(H,236,286)(H,237,287)(H,238,291)(H,239,272)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)/t107-,108-,109-,110-,111+,112+,113+,122-,124-,125?,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143?,144?,160-,161-,162-,163-,164-,165-/m0/s1
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| InChIKey |
RBYQTKYTEOTGRS-WFIJLYQTSA-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