General Information of the Compound
Compound ID
CP0471425
Compound Name
dimethyl-(oxan-4-yl)-[[4-[[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoyl]amino]phenyl]methyl]azanium
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Structure
Formula
C30H32F3N2O2+
Molecular Weight
509.592
Canonical SMILES
C[N+](C)(Cc1ccc(NC(=O)\C=C\c2ccc(cc2)-c2ccc(cc2)C(F)(F)F)cc1)C1CCOCC1
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InChI
InChI=1S/C30H31F3N2O2/c1-35(2,28-17-19-37-20-18-28)21-23-5-14-27(15-6-23)34-29(36)16-7-22-3-8-24(9-4-22)25-10-12-26(13-11-25)30(31,32)33/h3-16,28H,17-21H2,1-2H3/p+1/b16-7+
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InChIKey
NLDVDIXLYWOKRA-FRKPEAEDSA-O
Physicochemical Property
logP
6.7797
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
37

"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: 44441352
ChEMBL ID
CHEMBL245686
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: PT01021, C-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 10 nM
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