General Information of the Compound
| Compound ID |
CP0930900
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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-57-(2-carboxyethyl)-19,37-bis(carboxymethyl)-48-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-84-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-4-guanidino-1-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-40,66-bis(3-guanidinopropyl)-22,69-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 |
C182H296N52O57S5
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| Molecular Weight |
4285.012
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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](CCCNC(=N)N)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]([C@@H](C)O)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/C182H296N52O57S5/c1-25-89(16)138-172(283)211-109(42-35-60-197-182(192)193)155(266)234-142(96(23)241)176(287)229-137(88(14)15)171(282)232-140(91(18)27-3)173(284)217-118(67-98-45-49-101(243)50-46-98)163(274)231-139(90(17)26-2)174(285)226-128(169(280)203-94(21)145(256)221-124(76-237)167(278)224-125(77-238)166(277)207-107(40-33-58-195-180(188)189)152(263)219-121(177(288)289)68-99-71-198-105-38-29-28-36-102(99)105)81-295-296-82-129(178(290)291)227-160(271)114(63-84(6)7)212-144(255)93(20)202-164(275)122(74-235)223-158(269)115(64-85(8)9)214-161(272)120(70-135(252)253)218-175(286)141(95(22)240)233-156(267)112(55-61-292-24)209-165(276)123(75-236)220-143(254)92(19)201-130(244)72-199-148(259)119(69-134(250)251)216-150(261)106(39-32-57-194-179(186)187)205-147(258)104(185)79-293-294-80-127(149(260)200-73-131(245)204-113(62-83(4)5)157(268)208-111(52-54-133(248)249)153(264)215-117(162(273)230-138)66-97-43-47-100(242)48-44-97)225-159(270)116(65-86(10)11)213-151(262)108(41-34-59-196-181(190)191)210-170(281)136(87(12)13)228-168(279)126(78-239)222-154(265)110(51-53-132(246)247)206-146(257)103(184)37-30-31-56-183/h28-29,36,38,43-50,71,83-96,103-104,106-129,136-142,198,235-243H,25-27,30-35,37,39-42,51-70,72-82,183-185H2,1-24H3,(H,199,259)(H,200,260)(H,201,244)(H,202,275)(H,203,280)(H,204,245)(H,205,258)(H,206,257)(H,207,277)(H,208,268)(H,209,276)(H,210,281)(H,211,283)(H,212,255)(H,213,262)(H,214,272)(H,215,264)(H,216,261)(H,217,284)(H,218,286)(H,219,263)(H,220,254)(H,221,256)(H,222,265)(H,223,269)(H,224,278)(H,225,270)(H,226,285)(H,227,271)(H,228,279)(H,229,287)(H,230,273)(H,231,274)(H,232,282)(H,233,267)(H,234,266)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,288,289)(H,290,291)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)(H4,192,193,197)/t89-,90-,91-,92-,93-,94-,95+,96+,103-,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,136-,137-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
NPJBKJAEGQKHAB-GTCSNXPRSA-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