General Information of the Compound
| Compound ID |
CP0474042
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)-3-(3,4-difluorophenyl)-1-methyl-3-p-tolylurea
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C30H33F2N3O2
|
||||||||||||||||||
| Molecular Weight |
505.609
|
||||||||||||||||||
| Canonical SMILES |
CN(CCCN1CCC2(CC1)OCc1ccccc21)C(=O)N(c1ccc(C)cc1)c1ccc(F)c(F)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C30H33F2N3O2/c1-22-8-10-24(11-9-22)35(25-12-13-27(31)28(32)20-25)29(36)33(2)16-5-17-34-18-14-30(15-19-34)26-7-4-3-6-23(26)21-37-30/h3-4,6-13,20H,5,14-19,21H2,1-2H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
KVXGDBDRJBDLPL-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
Protein ID: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01027, Melanin-concentrating hormone receptor 1