General Information of the Compound
| Compound ID |
CP0570558
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| Compound Name |
(3S)-4-[[(9R,13R,18S,21S,24S,30S,33S,36R,39S,42S,51S,54S,57S,63R)-24-(2-amino-2-oxoethyl)-60-(4-carbamimidamidobutyl)-63-carbamoyl-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-4-ylmethyl)-54,57-bis(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,61,68,73-octadecaoxo-21-propan-2-yl-7,65,74-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,62,69-octadecazahexacyclo[34.34.5.13,69.011,15.026,30.044,48]hexaheptacontan-9-yl]amino]-3-[[(2S)-6-carbamimidamido-2-[[(1S)-1-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[[5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3S,4S,5S)-1-[2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoyl]amino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]ethyl]amino]hexanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C211H325N55O52S3
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| Molecular Weight |
4560.455
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| Canonical SMILES |
CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)N[C@@H](CCCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]2CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](NC(=O)C(CCCCNC(N)=N)NC(=O)[C@H](Cc3c[nH]c5ccccc35)NC(=O)[C@H](Cc3c[nH]c5ccccc35)NC(=O)[C@H](CC(O)=O)NC(=O)C3CCCN3C(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSC(=O)CC4)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C3C[C@@H](O)CN3C2=O)C(C)C)C(N)=O)C(C)C)cc1)C(C)C
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| InChI |
InChI=1S/C211H325N55O52S3/c1-34-123(16)182(157(316-32)93-165(275)263-77-48-60-153(263)184(317-33)124(17)186(292)227-125(18)183(290)128-51-36-35-37-52-128)258(30)207(313)180(121(12)13)247-203(309)181(122(14)15)259(31)211(315)318-108-127-65-67-131(68-66-127)230-187(293)140(59-47-75-223-210(218)314)232-201(307)178(119(8)9)245-160(270)64-46-63-159(269)220-76-69-162(272)249(21)99-167(277)251(23)101-169(279)253(25)103-171(281)255(27)105-173(283)257(29)107-174(284)256(28)106-172(282)254(26)104-170(280)252(24)102-168(278)250(22)100-166(276)248(20)98-161(271)229-126(19)228-138(57-42-44-73-221-208(214)215)188(294)236-146(91-175(285)286)195(301)244-152-110-320-82-72-164(274)262-114-260-80-70-177(289)321-111-151(243-191(297)142(84-117(4)5)237-198(304)154-61-50-79-265(154)205(311)149(90-158(212)268)241-202(308)179(120(10)11)246-196(302)143(85-118(6)7)238-200(306)156-89-133(267)97-266(156)206(152)312)197(303)233-141(83-116(2)3)190(296)240-148(88-132-96-219-112-226-132)204(310)264-78-49-62-155(264)199(305)239-147(92-176(287)288)194(300)235-145(87-130-95-225-137-56-41-39-54-135(130)137)193(299)234-144(86-129-94-224-136-55-40-38-53-134(129)136)192(298)231-139(58-43-45-74-222-209(216)217)189(295)242-150(185(213)291)109-319-81-71-163(273)261(113-260)115-262/h35-41,51-56,65-68,94-96,112,116-126,133,138-157,178-184,224-225,228,267,290H,34,42-50,57-64,69-93,97-111,113-115H2,1-33H3,(H2,212,268)(H2,213,291)(H,219,226)(H,220,269)(H,227,292)(H,229,271)(H,230,293)(H,231,298)(H,232,307)(H,233,303)(H,234,299)(H,235,300)(H,236,294)(H,237,304)(H,238,306)(H,239,305)(H,240,296)(H,241,308)(H,242,295)(H,243,297)(H,244,301)(H,245,270)(H,246,302)(H,247,309)(H,285,286)(H,287,288)(H4,214,215,221)(H4,216,217,222)(H3,218,223,314)/t123-,124-,125-,126-,133+,138-,139?,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153?,154-,155?,156?,157-,178-,179-,180-,181-,182-,183-,184-/m0/s1
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| InChIKey |
NRAQCXVXIKYWBU-QQQZONCPSA-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