General Information of the Compound
Compound ID
CP0766282
Compound Name
4-[2-(4-chloro-phenoxy)-2-methyl-propionylamino]-adamantane-1-carboxylic acid 4-methanesulfonylaminocarbonyl-benzylamide
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Formula
C30H36ClN3O6S
Molecular Weight
602.153
Canonical SMILES
CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)NS(C)(=O)=O)cc1)(C3)C2
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InChI
InChI=1S/C30H36ClN3O6S/c1-29(2,40-24-10-8-23(31)9-11-24)27(36)33-25-21-12-19-13-22(25)16-30(14-19,15-21)28(37)32-17-18-4-6-20(7-5-18)26(35)34-41(3,38)39/h4-11,19,21-22,25H,12-17H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)/t19?,21?,22?,25-,30-
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InChIKey
FWQHBEAXEAYWHI-OMBHASPYSA-N
Physicochemical Property
logP
3.8143
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
130.67
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
41

"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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PubChem ID
SID: 16607175
ChEMBL ID
CHEMBL246056
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 = 310 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 25 nM