General Information of the Compound
Compound ID
CP0873852
Compound Name
(5R)-N5-(5-Bromothiazol-2-yl)-(6R)-N6-(azetidin-3-yl)-(4S,7R)-[4,7-ethylene-spiro[2.4]heptane]-5,6-dicarboxamide
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Structure
Formula
C17H21BrN4O2S
Molecular Weight
425.352
Canonical SMILES
O=C(NC1CNC1)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
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InChI
InChI=1S/C17H21BrN4O2S/c18-11-7-20-16(25-11)22-15(24)13-10-2-1-9(17(10)3-4-17)12(13)14(23)21-8-5-19-6-8/h7-10,12-13,19H,1-6H2,(H,21,23)(H,20,22,24)/t9-,10+,12-,13-/m1/s1
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InChIKey
XILTXBQGUNSBBC-LYIQGSDWSA-N
Physicochemical Property
logP
1.9845
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
83.12
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 87422038
ChEMBL ID
CHEMBL3730324
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 = 2290 nM
   TI
   LI
   LO
   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 = 57 nM
   TI
   LI
   LO
   TS