General Information of the Compound
| Compound ID |
CP0961591
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| Compound Name |
(8R,11S,17S,20S,23R,26S,29S,32R,35S,41S,44S,47R,50S,53S,56R,59S,65S,68R,71R,74S,77S,80R)-8-acetamido-11,29,35,53,59,77-hexabenzyl-20,26,44,50,68,74-hexakis(3-carbamimidamidopropyl)-4,9,12,18,21,24,27,30,33,36,42,45,48,51,54,57,60,66,69,72,75,78,84,89,96-pentacosaoxo-23,47,71-tris(sulfanylmethyl)-3,85,88,97-tetraoxa-6,82,91,94-tetrathia-10,13,19,22,25,28,34,37,43,46,49,52,55,58,61,67,70,73,76,79-icosazahexacyclo[54.30.6.61,32.013,17.037,41.061,65]octanonacontane-80-carboxamide
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| Structure |
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| Formula |
C142H200N40O31S7
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| Molecular Weight |
3187.88
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| Canonical SMILES |
CC(=O)N[C@H]1CSCC(=O)OCC23COC(=O)CSC[C@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSCC(=O)OC2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(N)=O)CSCC(=O)OC3
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| InChI |
InChI=1S/C142H200N40O31S7/c1-81(183)162-105-71-219-75-113(187)212-79-142-77-210-111(185)73-217-69-88(65-110(184)95(59-82-29-8-2-9-30-82)169-117(191)89(41-20-50-156-136(144)145)163-125(199)101(66-214)175-120(194)93(45-24-54-160-140(152)153)167-131(205)108-48-27-57-181(108)134(208)99(173-128(105)202)63-86-37-16-6-17-38-86)116(190)172-98(62-85-35-14-5-15-36-85)133(207)180-56-26-47-107(180)130(204)166-92(44-23-53-159-139(150)151)121(195)177-103(68-216)127(201)165-91(43-22-52-158-138(148)149)119(193)171-97(61-84-33-12-4-13-34-84)124(198)179-106(72-220-76-114(188)213-80-142)129(203)174-100(64-87-39-18-7-19-40-87)135(209)182-58-28-49-109(182)132(206)168-94(46-25-55-161-141(154)155)122(196)176-102(67-215)126(200)164-90(42-21-51-157-137(146)147)118(192)170-96(60-83-31-10-3-11-32-83)123(197)178-104(115(143)189)70-218-74-112(186)211-78-142/h2-19,29-40,88-109,214-216H,20-28,41-80H2,1H3,(H2,143,189)(H,162,183)(H,163,199)(H,164,200)(H,165,201)(H,166,204)(H,167,205)(H,168,206)(H,169,191)(H,170,192)(H,171,193)(H,172,190)(H,173,202)(H,174,203)(H,175,194)(H,176,196)(H,177,195)(H,178,197)(H,179,198)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,142?/m0/s1
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| InChIKey |
LKKDUOSJEKZJEF-VHFGQTAESA-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