General Information of the Compound
Compound ID
CP0492703
Compound Name
[(3aS,5S,6aR)-2-cyclopropyl-5-[(3-methoxyoxan-4-yl)amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
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Structure
Formula
C26H34F3N3O4
Molecular Weight
509.569
Canonical SMILES
COC1COCCC1N[C@@H]1C[C@H]2OC(C[C@]2(C1)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F)C1CC1
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InChI
InChI=1S/C26H34F3N3O4/c1-34-22-14-35-7-5-20(22)31-18-9-23-25(10-18,11-21(36-23)15-2-3-15)24(33)32-6-4-19-16(13-32)8-17(12-30-19)26(27,28)29/h8,12,15,18,20-23,31H,2-7,9-11,13-14H2,1H3/t18-,20?,21?,22?,23-,25+/m1/s1
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InChIKey
XMTXQDIZYVDCJX-RCPQAHMSSA-N
Physicochemical Property
logP
3.0949
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
72.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 71768725
ChEMBL ID
CHEMBL3263258
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 = 16 nM
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