General Information of the Compound
Compound ID
CP0873844
Compound Name
(5R*)-N5-(4-Bromophenyl)-(6R*)-N6-(N-benzyl -piperidin-4-yl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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Structure
Formula
C29H32BrN3O2
Molecular Weight
534.498
Canonical SMILES
O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
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InChI
InChI=1S/C29H32BrN3O2/c30-20-6-8-21(9-7-20)31-27(34)25-23-10-11-24(29(23)14-15-29)26(25)28(35)32-22-12-16-33(17-13-22)18-19-4-2-1-3-5-19/h1-11,22-26H,12-18H2,(H,31,34)(H,32,35)/t23-,24+,25+,26+/m0/s1
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InChIKey
WHEKMIGHAYLVBB-BKKFENPESA-N
Physicochemical Property
logP
4.9968
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 67495634
ChEMBL ID
CHEMBL3730675
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: PT00605, FML2_HUMAN
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 678 nM
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Protein ID: PT02590, N-formyl peptide receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 123 nM
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