General Information of the Compound
| Compound ID |
CP0849847
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
1-(4-(((2s,5s)-2-((1H-imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxan-5-yloxy)methyl)phenyl)-4-(1H-imidazol-4-ylsulfonyl)piperazine
Show/Hide
|
||||||||||||||||||
| Formula |
C28H30Cl2N6O5S
|
||||||||||||||||||
| Molecular Weight |
633.558
|
||||||||||||||||||
| Canonical SMILES |
O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H30Cl2N6O5S/c29-22-3-6-25(26(30)13-22)28(18-34-8-7-31-20-34)40-16-24(17-41-28)39-15-21-1-4-23(5-2-21)35-9-11-36(12-10-35)42(37,38)27-14-32-19-33-27/h1-8,13-14,19-20,24H,9-12,15-18H2,(H,32,33)/t24-,28-
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZHNUPYCEXNWXTF-XBTDCMMSSA-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
Protein ID: PT03119, Cytochrome P450 11B1, mitochondrial
Protein ID: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Protein ID: PT05184, Steroid 21-hydroxylase