General Information of the Compound
Compound ID
CP0867734
Compound Name
(5R*)-N5-(4-Bromophenyl)-(6R*)-N6-(3-(N-tert-butoxycarbonyl-amino)-propyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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Structure
Formula
C25H32BrN3O4
Molecular Weight
518.452
Canonical SMILES
CC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
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InChI
InChI=1S/C25H32BrN3O4/c1-24(2,3)33-23(32)28-14-4-13-27-21(30)19-17-9-10-18(25(17)11-12-25)20(19)22(31)29-16-7-5-15(26)6-8-16/h5-10,17-20H,4,11-14H2,1-3H3,(H,27,30)(H,28,32)(H,29,31)/t17-,18+,19-,20-/m1/s1
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InChIKey
PHNIZRRXPZSKNO-IYWMVGAKSA-N
Physicochemical Property
logP
4.247
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
96.53
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 67496376
ChEMBL ID
CHEMBL3728451
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 = 1660 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 = 17 nM
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