General Information of the Compound
Compound ID
CP0400170
Compound Name
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone
    Show/Hide
Structure
Formula
C34H35FN4O4S
Molecular Weight
614.743
Canonical SMILES
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=Cc5c(C[C@]34C)cnn5-c3ccc(F)cc3)[C@@H]1CC[C@]2(O)C(=O)CSc1nc2ncccc2o1
    Show/Hide
InChI
InChI=1S/C34H35FN4O4S/c1-32-15-19-17-37-39(22-8-6-21(35)7-9-22)25(19)14-20(32)5-10-23-24-11-12-34(42,33(24,2)16-26(40)29(23)32)28(41)18-44-31-38-30-27(43-31)4-3-13-36-30/h3-4,6-9,13-14,17,23-24,26,29,40,42H,5,10-12,15-16,18H2,1-2H3/t23-,24-,26-,29+,32-,33-,34-/m0/s1
    Show/Hide
InChIKey
HOKGFVXHNFGNSV-ILTCGSTDSA-N
Physicochemical Property
logP
5.793
Rotatable Bonds
5
Heavy Atom Count
44
Polar Areas
114.27
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
44

"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: 70683527
ChEMBL ID
CHEMBL2023619
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: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000246 NCI-H292 Homo sapiens (Human)  1
1
IC50 = 0.32 nM
   TI
   LI
   LO
   TS
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 38.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT00870, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000298 H4-II-E Rattus norvegicus (Rat)  1
1
IC50 = 13.3 nM
   TI
   LI
   LO
   TS