General Information of the Compound
| Compound ID |
CP0439317
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(rac)-3-(3-(1-(3-(4-(2-Hydroxyphenyl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)propyl)-1-o-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C35H44N6O3
|
||||||||||||||||||
| Molecular Weight |
596.776
|
||||||||||||||||||
| Canonical SMILES |
Cc1ccccc1C1CN(CCCc2cn(CCCN3CCN(CC3)c3ccccc3O)nn2)CCc2cc(O)c(O)cc12
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C35H44N6O3/c1-26-8-2-3-10-29(26)31-25-39(17-13-27-22-34(43)35(44)23-30(27)31)14-6-9-28-24-41(37-36-28)16-7-15-38-18-20-40(21-19-38)32-11-4-5-12-33(32)42/h2-5,8,10-12,22-24,31,42-44H,6-7,9,13-21,25H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
OMRHDIQWWVVEPC-UHFFFAOYSA-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