General Information of the Compound
Compound ID
CP0112295
Compound Name
2-phenyl-N-(5-sulfamoyl-adamantan-2-yl)-isobutyramide
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Formula
C20H28N2O3S
Molecular Weight
376.522
Canonical SMILES
CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](C3)(C2)S(N)(=O)=O)c1ccccc1
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InChI
InChI=1S/C20H28N2O3S/c1-19(2,16-6-4-3-5-7-16)18(23)22-17-14-8-13-9-15(17)12-20(10-13,11-14)26(21,24)25/h3-7,13-15,17H,8-12H2,1-2H3,(H,22,23)(H2,21,24,25)/t13?,14?,15?,17-,20-
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InChIKey
NNKZNDAYDMLMIA-UMTQXKRCSA-N
Physicochemical Property
logP
2.3162
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
89.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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
CHEMBL391447
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 = 420 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 8 nM