General Information of the Compound
Compound ID
CP0766281
Compound Name
2-(2-chloro-4-fluoro-phenoxy)-2-methyl-N-[5-(1H-tetrazol-5-yl)-adamantan-2-yl]-propionamide
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Formula
C21H25ClFN5O2
Molecular Weight
433.915
Canonical SMILES
CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](c1nnn[nH]1)(C3)C2
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InChI
InChI=1S/C21H25ClFN5O2/c1-20(2,30-16-4-3-14(23)7-15(16)22)19(29)24-17-12-5-11-6-13(17)10-21(8-11,9-12)18-25-27-28-26-18/h3-4,7,11-13,17H,5-6,8-10H2,1-2H3,(H,24,29)(H,25,26,27,28)/t11?,12?,13?,17-,21-
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InChIKey
SDLVFSDWSGBQTI-NXTHNAPESA-N
Physicochemical Property
logP
3.4123
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
92.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 16626851
ChEMBL ID
CHEMBL246678
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 = 54 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10.96 nM
2 IC50 = 11 nM