General Information of the Compound
Compound ID
CP0285450
Compound Name
2-(4-chlorophenyl)sulfonyl-7-(3-fluorophenyl)-3,4,5,6-tetrahydrodiazepine
    Show/Hide
Structure
Formula
C17H16ClFN2O2S
Molecular Weight
366.845
Canonical SMILES
Fc1cccc(c1)C1=NN(CCCC1)S(=O)(=O)c1ccc(Cl)cc1
    Show/Hide
InChI
InChI=1S/C17H16ClFN2O2S/c18-14-7-9-16(10-8-14)24(22,23)21-11-2-1-6-17(20-21)13-4-3-5-15(19)12-13/h3-5,7-10,12H,1-2,6,11H2
    Show/Hide
InChIKey
INCIGCIRUXAVBS-UHFFFAOYSA-N
Physicochemical Property
logP
4.058
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
49.74
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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
CID: 44413757
ChEMBL ID
CHEMBL211535
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: PT01172, Progesterone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 501.19 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 794.33 nM