General Information of the Compound
Compound ID
CP0544255
Compound Name
1-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]methanamine
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Structure
Formula
C25H28F3N
Molecular Weight
399.5
Canonical SMILES
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C25H28F3N/c1-24(2)22-13-10-20(23(24)14-22)16-29(3)15-17-4-6-18(7-5-17)19-8-11-21(12-9-19)25(26,27)28/h4-12,22-23H,13-16H2,1-3H3/t22-,23-/m0/s1
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InChIKey
HOVIXOIAXUTYDI-GOTSBHOMSA-N
Physicochemical Property
logP
6.7966
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
29

"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: 71457637
ChEMBL ID
CHEMBL2205085
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 316.23 nM
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   LI
   LO
   TS