General Information of the Compound
Compound ID
CP0952722
Compound Name
(5R*)-N5-(4-Bromo-phenyl)-(6R*)-6-[(2-(2-methyl-thiazol-4-yl)-acetylamino)-methyl]-(4S*,7R*)-[4,7-ethenylene-spiro[2.4]heptane]-5-carboxamide
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Structure
Formula
C23H24BrN3O2S
Molecular Weight
486.435
Canonical SMILES
Cc1nc(CC(=O)NC[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cs1
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InChI
InChI=1S/C23H24BrN3O2S/c1-13-26-16(12-30-13)10-20(28)25-11-17-18-6-7-19(23(18)8-9-23)21(17)22(29)27-15-4-2-14(24)3-5-15/h2-7,12,17-19,21H,8-11H2,1H3,(H,25,28)(H,27,29)/t17-,18-,19+,21+/m1/s1
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InChIKey
GMDRVBFTYMHGAI-BNDYYXHWSA-N
Physicochemical Property
logP
4.33982
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
71.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 67496417
ChEMBL ID
CHEMBL3731676
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 = 888 nM
   TI
   LI
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   TS
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 = 252 nM
   TI
   LI
   LO
   TS