General Information of the Compound
| Compound ID |
CP0201950
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-99-(2-carboxyethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25-(naphthalen-1-ylmethyl)-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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C180H282N54O48S7
|
||||||||||||||||||
| Molecular Weight |
4195.035
|
||||||||||||||||||
| 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](CCC(O)=O)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](Cc4cnc[nH]4)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](Cc2cccc3ccccc23)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C180H282N54O48S7/c1-12-92(5)137-170(275)217-121(76-102-42-30-41-101-40-20-21-43-105(101)102)160(265)232-142(97(10)242)174(279)230-138(93(6)13-2)175(280)234-70-35-52-133(234)169(274)210-109(47-24-28-64-183)149(254)219-124(81-236)161(266)205-113(51-34-69-199-180(193)194)150(255)223-131-88-287-286-86-129-166(271)207-111(49-32-67-197-178(189)190)145(250)203-110(48-25-29-65-184)154(259)231-141(96(9)241)173(278)226-127(144(249)200-79-135(245)228-139(94(7)239)171(276)227-132(176(281)282)89-289-288-87-130(167(272)229-137)225-164(269)123(80-235)218-143(248)106(185)44-31-66-196-177(187)188)84-284-285-85-128(222-152(257)114(57-59-134(186)244)208-157(262)118(73-98-36-16-14-17-37-98)214-151(256)115(58-60-136(246)247)211-172(277)140(95(8)240)233-168(131)273)165(270)206-108(46-23-27-63-182)147(252)216-122(77-103-78-195-90-201-103)159(264)221-125(82-237)162(267)209-116(61-71-283-11)153(258)202-107(45-22-26-62-181)146(251)213-120(75-100-53-55-104(243)56-54-100)156(261)204-112(50-33-68-198-179(191)192)148(253)212-117(72-91(3)4)155(260)220-126(83-238)163(268)215-119(158(263)224-129)74-99-38-18-15-19-39-99/h14-21,30,36-43,53-56,78,90-97,106-133,137-142,235-243H,12-13,22-29,31-35,44-52,57-77,79-89,181-185H2,1-11H3,(H2,186,244)(H,195,201)(H,200,249)(H,202,258)(H,203,250)(H,204,261)(H,205,266)(H,206,270)(H,207,271)(H,208,262)(H,209,267)(H,210,274)(H,211,277)(H,212,253)(H,213,251)(H,214,256)(H,215,268)(H,216,252)(H,217,275)(H,218,248)(H,219,254)(H,220,260)(H,221,264)(H,222,257)(H,223,255)(H,224,263)(H,225,269)(H,226,278)(H,227,276)(H,228,245)(H,229,272)(H,230,279)(H,231,259)(H,232,265)(H,233,273)(H,246,247)(H,281,282)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t92-,93-,94+,95+,96+,97+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,137-,138-,139-,140-,141-,142-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
CLPWVUISSPKSEM-XPMALQDRSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound