General Information of the Compound
Compound ID
CP0283357
Compound Name
CHEMBL1642594
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Formula
C27H33F3N2O4S
Molecular Weight
538.632
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CNS(C)(=O)=O)(CC1)c1ccccc1)C(F)(F)F
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InChI
InChI=1S/C27H33F3N2O4S/c1-25(34,27(28,29)30)20-10-8-19(9-11-20)24(33)32(22-12-13-22)23-14-16-26(17-15-23,18-31-37(2,35)36)21-6-4-3-5-7-21/h3-11,22-23,31,34H,12-18H2,1-2H3/t23-,25-,26-/m0/s1
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InChIKey
KVTMYUXPWDQIDC-RNXOBYDBSA-N
Physicochemical Property
logP
4.4908
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
37

"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
CHEMBL1642594
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 86 nM
   TI
   LI
   LO
   TS
2
IC50 = 259 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.7 nM