General Information of the Compound
Compound ID
CP0469382
Compound Name
S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-methylbutyl)-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
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Structure
Formula
C28H38F3NO3S
Molecular Weight
525.677
Canonical SMILES
CC(C)CCN1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C1)C(=O)SCF
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InChI
InChI=1S/C28H38F3NO3S/c1-16(2)6-8-32-13-17-9-19-20-11-22(30)21-10-18(33)5-7-25(21,3)28(20,31)23(34)12-26(19,4)27(17,14-32)24(35)36-15-29/h5,7,10,16-17,19-20,22-23,34H,6,8-9,11-15H2,1-4H3/t17-,19-,20-,22-,23-,25-,26-,27+,28-/m0/s1
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InChIKey
CZJZTTKHGBWDAL-OOXXBYQCSA-N
Physicochemical Property
logP
5.0662
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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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PubChem ID
CID: 58392685
ChEMBL ID
CHEMBL4214377
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 57 nM
   TI
   LI
   LO
   TS
Protein ID: PT01154, Mineralocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 3000 nM
   TI
   LI
   LO
   TS