General Information of the Compound
Compound ID
CP0868025
Compound Name
(5R*)-N5-(1-(4-Bromophenyl)-ethyl)-(6R*)-N6-(4-pyrrolidin-1-yl-butyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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Structure
Formula
C27H36BrN3O2
Molecular Weight
514.508
Canonical SMILES
CC(NC(=O)[C@H]1[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@@H]1C21CC1)c1ccc(Br)cc1
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InChI
InChI=1S/C27H36BrN3O2/c1-18(19-6-8-20(28)9-7-19)30-26(33)24-22-11-10-21(27(22)12-13-27)23(24)25(32)29-14-2-3-15-31-16-4-5-17-31/h6-11,18,21-24H,2-5,12-17H2,1H3,(H,29,32)(H,30,33)/t18?,21-,22+,23-,24-/m1/s1
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InChIKey
UEIUIRXBMZYFBR-PQMZZMCRSA-N
Physicochemical Property
logP
4.4469
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
61.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 67495672
ChEMBL ID
CHEMBL3732885
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 = 79 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 = 898 nM
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   LI
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