General Information of the Compound
| Compound ID |
CP0112563
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| Compound Name |
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84,99-dimethyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
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| Structure |
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| Formula |
C166H272N52O48S7
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| Molecular Weight |
3988.787
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N
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| InChI |
InChI=1S/C166H272N52O48S7/c1-14-82(5)123-156(259)201-108(69-122(230)231)146(249)216-128(89(12)226)160(263)214-124(83(6)15-2)161(264)218-63-34-47-119(218)155(258)196-97(42-24-28-57-169)137(240)204-111(73-221)148(251)191-101(46-33-62-184-166(179)180)138(241)207-117-79-271-270-77-115-152(255)193-99(44-31-60-182-164(175)176)134(237)189-98(43-25-29-58-170)141(244)215-127(88(11)225)159(262)210-113(132(235)185-70-121(229)212-125(86(9)223)158(261)211-118(162(265)266)80-273-272-78-116(153(256)213-123)209-150(253)110(72-220)203-131(234)94(171)39-30-59-181-163(173)174)75-268-269-76-114(206-139(242)102(52-53-120(172)228)194-143(246)105(66-90-35-18-16-19-36-90)197-129(232)85(8)187-157(260)126(87(10)224)217-154(117)257)151(254)192-95(40-22-26-55-167)133(236)186-84(7)130(233)202-109(71-219)147(250)195-103(54-64-267-13)140(243)188-96(41-23-27-56-168)135(238)199-107(68-92-48-50-93(227)51-49-92)144(247)190-100(45-32-61-183-165(177)178)136(239)198-104(65-81(3)4)142(245)205-112(74-222)149(252)200-106(145(248)208-115)67-91-37-20-17-21-38-91/h16-21,35-38,48-51,81-89,94-119,123-128,219-227H,14-15,22-34,39-47,52-80,167-171H2,1-13H3,(H2,172,228)(H,185,235)(H,186,236)(H,187,260)(H,188,243)(H,189,237)(H,190,247)(H,191,251)(H,192,254)(H,193,255)(H,194,246)(H,195,250)(H,196,258)(H,197,232)(H,198,239)(H,199,238)(H,200,252)(H,201,259)(H,202,233)(H,203,234)(H,204,240)(H,205,245)(H,206,242)(H,207,241)(H,208,248)(H,209,253)(H,210,262)(H,211,261)(H,212,229)(H,213,256)(H,214,263)(H,215,244)(H,216,249)(H,217,257)(H,230,231)(H,265,266)(H4,173,174,181)(H4,175,176,182)(H4,177,178,183)(H4,179,180,184)/t82-,83-,84-,85-,86+,87+,88+,89+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
OVQPOMHBBAFOQK-LIDVSJNRSA-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