General Information of the Compound
Compound ID
CP0206409
Compound Name
4-({1-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-cyclopropanecarbonyl}-amino)-adamantane-1-carboxylic acid amide
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Formula
C25H32F3N5O2
Molecular Weight
491.558
Canonical SMILES
NC(=O)[C@@]12C[C@H]3CC(C1)[C@H](NC(=O)C1(CC1)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(C3)C2
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InChI
InChI=1S/C25H32F3N5O2/c26-25(27,28)18-1-2-19(30-14-18)32-5-7-33(8-6-32)24(3-4-24)22(35)31-20-16-9-15-10-17(20)13-23(11-15,12-16)21(29)34/h1-2,14-17,20H,3-13H2,(H2,29,34)(H,31,35)/t15-,16?,17?,20-,23-
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InChIKey
TZQSUCROPTURHG-LYGRSXDVSA-N
Physicochemical Property
logP
2.5514
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
91.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
35

"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
CHEMBL223804
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)  1
1
IC50 = 22 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 8 nM