General Information of the Compound
Compound ID
CP0704324
Compound Name
4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantane-1-carboxylic acid 4-sulfamoyl-benzylamide
    Show/Hide
Formula
C28H34ClN3O5S
Molecular Weight
560.116
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(S(N)(=O)=O)cc1)(C3)C2
    Show/Hide
InChI
InChI=1S/C28H34ClN3O5S/c1-27(2,37-22-7-5-21(29)6-8-22)25(33)32-24-19-11-18-12-20(24)15-28(13-18,14-19)26(34)31-16-17-3-9-23(10-4-17)38(30,35)36/h3-10,18-20,24H,11-16H2,1-2H3,(H,31,34)(H,32,33)(H2,30,35,36)/t18?,19?,20?,24-,28-
    Show/Hide
InChIKey
AGDRECLEKQYTNN-RWLLMLSVSA-N
Physicochemical Property
logP
3.7723
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
127.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
SID: 16716607
ChEMBL ID
CHEMBL246265
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 = 300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 51 nM