General Information of the Compound
| Compound ID |
CP0859072
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| Compound Name |
MTWEEWDKKIEEYTKKIEELI
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| Structure |
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| Formula |
C126H193N27O39S
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| Molecular Weight |
2742.147
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(=O)O
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| InChI |
InChI=1S/C126H193N27O39S/c1-12-65(6)101(149-115(180)81(33-21-25-54-129)134-107(172)79(31-19-23-52-127)136-119(184)93(61-100(169)170)147-118(183)91(59-71-62-132-77-29-17-15-27-74(71)77)146-114(179)86(42-48-97(163)164)137-109(174)83(39-45-94(157)158)140-117(182)92(60-72-63-133-78-30-18-16-28-75(72)78)148-125(190)104(68(9)154)152-106(171)76(131)51-56-193-11)122(187)143-88(44-50-99(167)168)111(176)139-85(41-47-96(161)162)113(178)145-90(58-70-35-37-73(156)38-36-70)121(186)153-105(69(10)155)124(189)141-80(32-20-24-53-128)108(173)135-82(34-22-26-55-130)116(181)150-102(66(7)13-2)123(188)142-87(43-49-98(165)166)110(175)138-84(40-46-95(159)160)112(177)144-89(57-64(4)5)120(185)151-103(126(191)192)67(8)14-3/h15-18,27-30,35-38,62-69,76,79-93,101-105,132-133,154-156H,12-14,19-26,31-34,39-61,127-131H2,1-11H3,(H,134,172)(H,135,173)(H,136,184)(H,137,174)(H,138,175)(H,139,176)(H,140,182)(H,141,189)(H,142,188)(H,143,187)(H,144,177)(H,145,178)(H,146,179)(H,147,183)(H,148,190)(H,149,180)(H,150,181)(H,151,185)(H,152,171)(H,153,186)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,191,192)/t65-,66-,67-,68+,69+,76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-,104-,105-/m0/s1
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| InChIKey |
UHHHYPOBQOVYMT-BTOZBLKJSA-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