General Information of the Compound
| Compound ID |
CP0915610
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| Compound Name |
TTWEAWDRAIAEYAARIEALIR
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| Structure |
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| Formula |
C118H181N33O34
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| Molecular Weight |
2605.943
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
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| InChI |
InChI=1S/C118H181N33O34/c1-17-55(6)90(148-99(168)63(14)134-100(169)74(31-24-44-126-116(120)121)139-108(177)84(51-88(161)162)146-107(176)82(49-67-52-129-72-29-22-20-27-70(67)72)144-98(167)61(12)132-101(170)76(38-41-85(155)156)140-106(175)83(50-68-53-130-73-30-23-21-28-71(68)73)147-114(183)93(65(16)153)151-110(179)89(119)64(15)152)111(180)136-62(13)96(165)138-78(40-43-87(159)160)103(172)145-81(48-66-34-36-69(154)37-35-66)105(174)135-58(9)94(163)131-59(10)95(164)137-75(32-25-45-127-117(122)123)104(173)149-91(56(7)18-2)112(181)141-77(39-42-86(157)158)102(171)133-60(11)97(166)143-80(47-54(4)5)109(178)150-92(57(8)19-3)113(182)142-79(115(184)185)33-26-46-128-118(124)125/h20-23,27-30,34-37,52-65,74-84,89-93,129-130,152-154H,17-19,24-26,31-33,38-51,119H2,1-16H3,(H,131,163)(H,132,170)(H,133,171)(H,134,169)(H,135,174)(H,136,180)(H,137,164)(H,138,165)(H,139,177)(H,140,175)(H,141,181)(H,142,182)(H,143,166)(H,144,167)(H,145,172)(H,146,176)(H,147,183)(H,148,168)(H,149,173)(H,150,178)(H,151,179)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,184,185)(H4,120,121,126)(H4,122,123,127)(H4,124,125,128)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-,90-,91-,92-,93-/m0/s1
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| InChIKey |
RYIOERNWDZGPBY-GUWXJHCASA-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