General Information of the Compound
| Compound ID |
CP0416611
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-[(1S,2R,13S,14S,17R,18S,20S)-7-cyclohexyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-ylsulfanylethanone
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H44N4O3S
|
||||||||||||||||||
| Molecular Weight |
612.84
|
||||||||||||||||||
| Canonical SMILES |
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5C3CCCCC3)[C@@H]1CC[C@]2(O)C(=O)CSc1cnc2ccccc2n1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C36H44N4O3S/c1-34-17-22-19-38-40(24-8-4-3-5-9-24)29(22)16-23(34)12-13-25-26-14-15-36(43,35(26,2)18-30(41)33(25)34)31(42)21-44-32-20-37-27-10-6-7-11-28(27)39-32/h6-7,10-11,16,19-20,24-26,30,33,41,43H,3-5,8-9,12-15,17-18,21H2,1-2H3/t25-,26-,30-,33+,34-,35-,36-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SZJYHPOTLGTTKL-ZSXXSPPVSA-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