General Information of the Compound
Compound ID
CP0463733
Compound Name
4-[[2-[4-methyl-1,1-dioxo-6-[5-(trifluoromethyl)pyridin-2-yl]-1,2,6-thiadiazinan-2-yl]acetyl]amino]adamantane-1-carboxamide
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Structure
Formula
C23H30F3N5O4S
Molecular Weight
529.585
Canonical SMILES
CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1ccc(cn1)C(F)(F)F
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InChI
InChI=1S/C23H30F3N5O4S/c1-13-10-30(36(34,35)31(11-13)18-3-2-17(9-28-18)23(24,25)26)12-19(32)29-20-15-4-14-5-16(20)8-22(6-14,7-15)21(27)33/h2-3,9,13-16,20H,4-8,10-12H2,1H3,(H2,27,33)(H,29,32)
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InChIKey
DZBSFNXLTOIXLY-UHFFFAOYSA-N
Physicochemical Property
logP
1.8997
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
125.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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
CID: 89927176
ChEMBL ID
CHEMBL4649416
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT01109, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 940 nM
   TI
   LI
   LO
   TS