General Information of the Compound
| Compound ID |
CP0928187
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,37S,40S,43R,48R,54S,57S,60S,63S,66S,69S,72S,75S,78S,81S,84R)-43-amino-22-(4-aminobutyl)-48-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-57-(2-carboxyethyl)-84-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-19,37-bis(carboxymethyl)-66-(3-guanidinopropyl)-40,69-bis[(1R)-1-hydroxyethyl]-13,28-bis(hydroxymethyl)-60,78-bis[(4-hydroxyphenyl)methyl]-7,16,54-triisobutyl-72-isopropyl-10,31-dimethyl-63,75,81-tris[(1S)-1-methylpropyl]-25-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,49,52,55,58,61,64,67,70,73,76,79,82-pentacosaoxo-1,2,45,46-tetrathia-5,8,11,14,17,20,23,26,29,32,35,38,41,50,53,56,59,62,65,68,71,74,77,80,83-pentacosazacyclopentaoctacontane-4-carboxylic acid
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| Formula |
C182H296N50O57S5
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| Molecular Weight |
4256.998
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
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| InChI |
InChI=1S/C182H296N50O57S5/c1-25-90(16)139-173(281)209-110(43-36-61-195-182(191)192)157(265)232-143(97(23)239)177(285)227-138(89(14)15)172(280)230-141(92(18)27-3)174(282)215-119(68-99-46-50-102(241)51-47-99)164(272)229-140(91(17)26-2)175(283)224-129(170(278)201-95(21)146(254)219-125(77-235)168(276)222-126(78-236)167(275)205-108(41-34-59-193-180(187)188)153(261)217-122(178(286)287)69-100-72-196-106-39-29-28-37-103(100)106)82-293-294-83-130(179(288)289)225-161(269)115(64-85(6)7)210-145(253)94(20)200-165(273)123(75-233)221-159(267)116(65-86(8)9)212-162(270)121(71-136(250)251)214-151(259)107(40-31-33-58-184)204-156(264)113(56-62-290-24)207-166(274)124(76-234)218-144(252)93(19)199-131(242)73-197-149(257)120(70-135(248)249)216-176(284)142(96(22)238)231-148(256)105(186)80-291-292-81-128(150(258)198-74-132(243)202-114(63-84(4)5)158(266)206-112(53-55-134(246)247)154(262)213-118(163(271)228-139)67-98-44-48-101(240)49-45-98)223-160(268)117(66-87(10)11)211-152(260)109(42-35-60-194-181(189)190)208-171(279)137(88(12)13)226-169(277)127(79-237)220-155(263)111(52-54-133(244)245)203-147(255)104(185)38-30-32-57-183/h28-29,37,39,44-51,72,84-97,104-105,107-130,137-143,196,233-241H,25-27,30-36,38,40-43,52-71,73-83,183-186H2,1-24H3,(H,197,257)(H,198,258)(H,199,242)(H,200,273)(H,201,278)(H,202,243)(H,203,255)(H,204,264)(H,205,275)(H,206,266)(H,207,274)(H,208,279)(H,209,281)(H,210,253)(H,211,260)(H,212,270)(H,213,262)(H,214,259)(H,215,282)(H,216,284)(H,217,261)(H,218,252)(H,219,254)(H,220,263)(H,221,267)(H,222,276)(H,223,268)(H,224,283)(H,225,269)(H,226,277)(H,227,285)(H,228,271)(H,229,272)(H,230,280)(H,231,256)(H,232,265)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,286,287)(H,288,289)(H4,187,188,193)(H4,189,190,194)(H4,191,192,195)/t90-,91-,92-,93-,94-,95-,96+,97+,104-,105-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-,139-,140-,141-,142-,143-/m0/s1
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| InChIKey |
SQRYKGBNYYGUAG-AFVIGRALSA-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