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
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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
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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-
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InChIKey
ZHNUPYCEXNWXTF-XBTDCMMSSA-N
Physicochemical Property
logP
3.9091
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
114.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
42

"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).

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ChEMBL ID
CHEMBL4288383
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  1
1
IC50 = 14 nM
   TI
   LI
   LO
   TS
Protein ID: PT01584, Steroid 17-alpha-hydroxylase/17,20 lyase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  1
1
IC50 = 67 nM
   TI
   LI
   LO
   TS
Protein ID: PT05184, Steroid 21-hydroxylase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000192 AD-293 Homo sapiens (Human)  1
1
IC50 = 426 nM
   TI
   LI
   LO
   TS