General Information of the Compound
Compound ID
CP0036381
Compound Name
4-{2-[4-(5-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid amide
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Formula
C25H34F3N5O2
Molecular Weight
493.574
Canonical SMILES
CCC(N1CCN(CC1)c1ccc(cn1)C(F)(F)F)C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O
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InChI
InChI=1S/C25H34F3N5O2/c1-2-19(32-5-7-33(8-6-32)20-4-3-18(14-30-20)25(26,27)28)22(34)31-21-16-9-15-10-17(21)13-24(11-15,12-16)23(29)35/h3-4,14-17,19,21H,2,5-13H2,1H3,(H2,29,35)(H,31,34)/t15?,16?,17?,19?,21-,24-
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InChIKey
WXXRNZHKHFPXPP-HSUQSKAJSA-N
Physicochemical Property
logP
2.7974
Rotatable Bonds
6
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
CHEMBL374110
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 = 24 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6 nM