General Information of the Compound
Compound ID
CP0559612
Compound Name
2-(2-fluorophenyl)-N-[(3R,6S)-6-(2-hydroxypropan-2-yl)oxan-3-yl]imidazo[1,2-a]pyridine-6-carboxamide
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Formula
C22H24FN3O3
Molecular Weight
397.45
Canonical SMILES
CC(C)(O)[C@@H]1CC[C@H](CO1)NC(=O)c1ccc2nc(cn2c1)-c1ccccc1F
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InChI
InChI=1S/C22H24FN3O3/c1-22(2,28)19-9-8-15(13-29-19)24-21(27)14-7-10-20-25-18(12-26(20)11-14)16-5-3-4-6-17(16)23/h3-7,10-12,15,19,28H,8-9,13H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
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InChIKey
UHTJVMDEKRCYRP-BEFAXECRSA-N
Physicochemical Property
logP
3.1887
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
75.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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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ChEMBL ID
CHEMBL4859922
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: PT06758, Hematopoietic prostaglandin D synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 190 nM
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