General Information of the Compound
| Compound ID |
CP0859104
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-(3-(4-(3-((endo)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ylcarbamoyl)-1H-indazol-1-yl)butyl)thioureido)benzoic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C42H42N6O6S
|
||||||||||||||||||
| Molecular Weight |
758.901
|
||||||||||||||||||
| Canonical SMILES |
CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C42H42N6O6S/c1-47-26-7-6-8-27(47)20-25(19-26)44-40(51)39-31-9-2-3-10-35(31)48(46-39)18-5-4-17-43-42(55)45-24-11-14-30(34(21-24)41(52)53)38-32-15-12-28(49)22-36(32)54-37-23-29(50)13-16-33(37)38/h2-3,9-16,21-23,25-27,49H,4-8,17-20H2,1H3,(H,44,51)(H,52,53)(H2,43,45,55)/t25-,26-,27+
Show/Hide
|
||||||||||||||||||
| InChIKey |
MHNNUCFPEURPIX-OJXFFNQFSA-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 | |||||||||||||||||||
| 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