General Information of the Compound
| Compound ID |
CP0961628
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
MTWEAWDRAIAEYAARIEALIR
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C119H183N33O33S
|
||||||||||||||||||
| Molecular Weight |
2636.038
|
||||||||||||||||||
| 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)CCSC)[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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C119H183N33O33S/c1-17-57(6)91(149-100(168)65(14)135-102(170)76(31-24-45-127-117(121)122)140-110(178)86(53-90(161)162)147-109(177)84(51-68-54-130-74-29-22-20-27-71(68)74)145-99(167)63(12)133-103(171)78(38-41-87(155)156)141-108(176)85(52-69-55-131-75-30-23-21-28-72(69)75)148-115(183)94(66(15)153)152-101(169)73(120)44-48-186-16)112(180)137-64(13)97(165)139-80(40-43-89(159)160)105(173)146-83(50-67-34-36-70(154)37-35-67)107(175)136-60(9)95(163)132-61(10)96(164)138-77(32-25-46-128-118(123)124)106(174)150-92(58(7)18-2)113(181)142-79(39-42-88(157)158)104(172)134-62(11)98(166)144-82(49-56(4)5)111(179)151-93(59(8)19-3)114(182)143-81(116(184)185)33-26-47-129-119(125)126/h20-23,27-30,34-37,54-66,73,76-86,91-94,130-131,153-154H,17-19,24-26,31-33,38-53,120H2,1-16H3,(H,132,163)(H,133,171)(H,134,172)(H,135,170)(H,136,175)(H,137,180)(H,138,164)(H,139,165)(H,140,178)(H,141,176)(H,142,181)(H,143,182)(H,144,166)(H,145,167)(H,146,173)(H,147,177)(H,148,183)(H,149,168)(H,150,174)(H,151,179)(H,152,169)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,184,185)(H4,121,122,127)(H4,123,124,128)(H4,125,126,129)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,73-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-,94-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WPOFBSGBXIVYSM-PVXCZFRNSA-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