General Information of the Compound
| Compound ID |
CP0422536
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4R)-1-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H29F6NO
|
||||||||||||||||||
| Molecular Weight |
521.545
|
||||||||||||||||||
| Canonical SMILES |
FC(F)(F)c1cc(COC[C@@]2(CCCN(Cc3ccccc3)CC2)c2ccccc2)cc(c1)C(F)(F)F
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H29F6NO/c30-28(31,32)25-16-23(17-26(18-25)29(33,34)35)20-37-21-27(24-10-5-2-6-11-24)12-7-14-36(15-13-27)19-22-8-3-1-4-9-22/h1-6,8-11,16-18H,7,12-15,19-21H2/t27-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PURFDWJJUPRHOS-MHZLTWQESA-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
Protein ID: PT00871, Sodium-dependent serotonin transporter
Protein ID: PT01410, Substance-P receptor