General Information of the Compound
Compound ID
CP0904366
Compound Name
(5R)-N5-(2-(4-Chlorophenyl)ethyl)-(6R)-N6-(2-(pyridin-2-yl)ethyl)-(4S,7R)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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Structure
Formula
C26H28ClN3O2
Molecular Weight
449.982
Canonical SMILES
O=C(NCCc1ccccn1)[C@H]1[C@H](C(=O)NCCc2ccc(Cl)cc2)[C@@H]2C=C[C@H]1C21CC1
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InChI
InChI=1S/C26H28ClN3O2/c27-18-6-4-17(5-7-18)10-15-29-24(31)22-20-8-9-21(26(20)12-13-26)23(22)25(32)30-16-11-19-3-1-2-14-28-19/h1-9,14,20-23H,10-13,15-16H2,(H,29,31)(H,30,32)/t20-,21+,22+,23+/m0/s1
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InChIKey
YTMLPIOLPSVXOM-WBADGQHESA-N
Physicochemical Property
logP
3.581
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
71.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 67496374
ChEMBL ID
CHEMBL3729010
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 = 554 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 > 25000 nM
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   TS