General Information of the Compound
Compound ID
CP0481266
Compound Name
(1S,4R)-7,7-dimethyl-1-[[(1S,4S)-5-[5-(trifluoromethyl)pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
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Structure
Formula
C21H26F3N3O3S
Molecular Weight
457.518
Canonical SMILES
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1C[C@@H]3C[C@H]1CN3c1ccc(cn1)C(F)(F)F)C(=O)C2
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InChI
InChI=1S/C21H26F3N3O3S/c1-19(2)13-5-6-20(19,17(28)7-13)12-31(29,30)27-11-15-8-16(27)10-26(15)18-4-3-14(9-25-18)21(22,23)24/h3-4,9,13,15-16H,5-8,10-12H2,1-2H3/t13-,15+,16+,20-/m1/s1
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InChIKey
WSYMTCOOLVHJCL-WJCADGGCSA-N
Physicochemical Property
logP
3.0885
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
70.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 44570548
ChEMBL ID
CHEMBL518872
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 31622.78 nM
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   TS