General Information of the Compound
| Compound ID |
CP0850911
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-((5S,8S,11S,17S,20S,23S,26S,29R)-11-((1H-imidazol-5-yl)methyl)-23-((1H-indol-3-yl)methyl)-26-(3-amino-3-oxopropyl)-29-benzyl-5-carbamoyl-8-isobutyl-17-isopropyl-20-methyl-7,10,13,16,19,22,25,28,31,40-decaoxo-33,36-dioxa-2-thia-6,9,12,15,18,21,24,27,30,39-decaazahentetracontan-41-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C74H111N19O20S
|
||||||||||||||||||
| Molecular Weight |
1618.882
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C74H111N19O20S/c1-45(2)32-55(71(108)85-53(67(76)104)18-31-114-6)87-73(110)58(35-50-37-77-44-81-50)83-60(95)38-80-74(111)66(46(3)4)89-68(105)47(5)82-70(107)57(34-49-36-79-52-15-11-10-14-51(49)52)88-69(106)54(16-17-59(75)94)86-72(109)56(33-48-12-8-7-9-13-48)84-62(97)43-113-30-29-112-28-19-78-61(96)39-90-20-22-91(40-63(98)99)24-26-93(42-65(102)103)27-25-92(23-21-90)41-64(100)101/h7-15,36-37,44-47,53-58,66,79H,16-35,38-43H2,1-6H3,(H2,75,94)(H2,76,104)(H,77,81)(H,78,96)(H,80,111)(H,82,107)(H,83,95)(H,84,97)(H,85,108)(H,86,109)(H,87,110)(H,88,106)(H,89,105)(H,98,99)(H,100,101)(H,102,103)/t47-,53-,54-,55-,56+,57-,58-,66-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
TXSZHVUWJZUINX-VOXVWDLESA-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