General Information of the Compound
Compound ID
CP0102240
Compound Name
CHEMBL1642589
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Formula
C27H32F3NO3
Molecular Weight
475.551
Canonical SMILES
C[C@](O)(c1ccc(cc1)C(=O)N(C1CC1)[C@H]1CC[C@@](CCO)(CC1)c1ccccc1)C(F)(F)F
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InChI
InChI=1S/C27H32F3NO3/c1-25(34,27(28,29)30)20-9-7-19(8-10-20)24(33)31(22-11-12-22)23-13-15-26(16-14-23,17-18-32)21-5-3-2-4-6-21/h2-10,22-23,32,34H,11-18H2,1H3/t23-,25-,26-/m0/s1
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InChIKey
YLQIKHMQVAPNBW-RNXOBYDBSA-N
Physicochemical Property
logP
5.324
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
60.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
34

"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
CHEMBL1642589
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 = 35 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.9 nM