General Information of the Compound
Compound ID
CP0861401
Compound Name
(5R*)-N5-(4-Acetyl-thiazol-2-yl-methyl)-(6R*)-N6-(3-(4-methylpiperazin-1-yl)-propyl)-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5,6-dicarboxamide
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Structure
Formula
C25H35N5O3S
Molecular Weight
485.654
Canonical SMILES
CC(=O)c1csc(CNC(=O)[C@H]2[C@H](C(=O)NCCCN3CCN(C)CC3)[C@H]3C=C[C@@H]2C32CC2)n1
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InChI
InChI=1S/C25H35N5O3S/c1-16(31)19-15-34-20(28-19)14-27-24(33)22-18-5-4-17(25(18)6-7-25)21(22)23(32)26-8-3-9-30-12-10-29(2)11-13-30/h4-5,15,17-18,21-22H,3,6-14H2,1-2H3,(H,26,32)(H,27,33)/t17-,18+,21-,22-/m1/s1
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InChIKey
BDECQJVADYPISL-GMQQQROESA-N
Physicochemical Property
logP
1.544
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
94.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 67495059
ChEMBL ID
CHEMBL3728337
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 = 22900 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 = 477 nM
   TI
   LI
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   TS