General Information of the Compound
| Compound ID |
CP0957080
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(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]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(21R,24S,27S,30S,33S,36S,39S,42R)-39-benzyl-24,36-bis[(2S)-butan-2-yl]-33-(2-carboxyethyl)-21-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamoyl]-6-[6-(hexadecanoylamino)hexylcarbamoyl]-30-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-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]nonatetracontan-42-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Formula |
C197H299N43O58S2
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| Molecular Weight |
4261.936
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)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)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
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| InChI |
InChI=1S/C197H299N43O58S2/c1-19-22-23-24-25-26-27-28-29-30-31-32-38-56-146(247)204-81-46-33-34-47-83-206-170(272)125-55-43-48-82-205-147(248)77-84-239-151(252)95-143(194(239)296)299-101-141(172(274)209-99-149(250)213-124(166(202)268)53-41-44-79-198)230-190(292)162(108(11)21-3)234-183(285)134(87-105(6)7)222-181(283)138(91-117-97-207-123-52-40-39-51-121(117)123)225-178(280)131(69-75-157(262)263)219-189(291)161(107(10)20-2)235-184(286)136(88-114-49-36-35-37-50-114)224-187(289)142(102-300-144-96-152(253)240(195(144)297)85-78-148(249)214-125)229-174(276)126(54-42-45-80-199)215-168(270)110(13)211-167(269)109(12)212-173(275)128(66-72-154(256)257)216-175(277)129(67-73-155(258)259)217-176(278)130(68-74-156(260)261)218-179(281)133(86-104(4)5)221-180(282)135(89-115-57-61-119(244)62-58-115)223-177(279)132(70-76-158(264)265)220-192(294)165(113(16)243)237-188(290)160(106(8)9)233-186(288)140(94-159(266)267)226-182(284)139(93-145(201)246)228-193(295)164(112(15)242)236-185(287)137(90-116-59-63-120(245)64-60-116)227-191(293)163(111(14)241)232-150(251)100-208-171(273)127(65-71-153(254)255)231-196(298)197(17,18)238-169(271)122(200)92-118-98-203-103-210-118/h35-37,39-40,49-52,57-64,97-98,103-113,122,124-144,160-165,207,241-245H,19-34,38,41-48,53-56,65-96,99-102,198-200H2,1-18H3,(H2,201,246)(H2,202,268)(H,203,210)(H,204,247)(H,205,248)(H,206,272)(H,208,273)(H,209,274)(H,211,269)(H,212,275)(H,213,250)(H,214,249)(H,215,270)(H,216,277)(H,217,278)(H,218,281)(H,219,291)(H,220,294)(H,221,282)(H,222,283)(H,223,279)(H,224,289)(H,225,280)(H,226,284)(H,227,293)(H,228,295)(H,229,276)(H,230,292)(H,231,298)(H,232,251)(H,233,288)(H,234,285)(H,235,286)(H,236,287)(H,237,290)(H,238,271)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)/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 |
KCYMNEJCRQDODN-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