General Information of the Compound
Compound ID
CP0280306
Compound Name
CHEMBL1642598
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Formula
C28H32F4N2O3
Molecular Weight
520.567
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CCC(N)=O)(CC1)c1ccc(F)cc1)C(F)(F)F
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InChI
InChI=1S/C28H32F4N2O3/c1-26(37,28(30,31)32)19-4-2-18(3-5-19)25(36)34(22-10-11-22)23-12-15-27(16-13-23,17-14-24(33)35)20-6-8-21(29)9-7-20/h2-9,22-23,37H,10-17H2,1H3,(H2,33,35)/t23-,26-,27-/m0/s1
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InChIKey
ZEHMTRACVGXAFW-YGPDHOBYSA-N
Physicochemical Property
logP
5.3462
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
83.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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
CHEMBL1642598
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 = 12 nM
   TI
   LI
   LO
   TS
2
IC50 = 55 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.8 nM