General Information of the Compound
Compound ID
CP0408843
Compound Name
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-[(3-ethyl-1,2-oxazol-5-yl)methoxy]pyrazol-1-yl]benzonitrile
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Structure
Formula
C22H24N6O3
Molecular Weight
420.473
Canonical SMILES
CCc1cc(COc2cc(nn2-c2ccc(cc2)C#N)C(=O)N2CCC[C@@H](N)C2)on1
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InChI
InChI=1S/C22H24N6O3/c1-2-17-10-19(31-26-17)14-30-21-11-20(22(29)27-9-3-4-16(24)13-27)25-28(21)18-7-5-15(12-23)6-8-18/h5-8,10-11,16H,2-4,9,13-14,24H2,1H3/t16-/m1/s1
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InChIKey
KGGLIYIAYDNQKO-MRXNPFEDSA-N
Physicochemical Property
logP
2.43668
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
123.2
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 137659142
ChEMBL ID
CHEMBL4101067
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: PT02899, Lysine-specific histone demethylase 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
IC50 = 520 nM
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