General Information of the Compound
Compound ID
CP0264089
Compound Name
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[(2R)-1-(dipropylamino)propan-2-yl]benzamide
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Formula
C19H26F2N4O2
Molecular Weight
380.439
Canonical SMILES
CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(cc1)-c1noc(n1)C(F)F
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InChI
InChI=1S/C19H26F2N4O2/c1-4-10-25(11-5-2)12-13(3)22-18(26)15-8-6-14(7-9-15)17-23-19(16(20)21)27-24-17/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,22,26)/t13-/m1/s1
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InChIKey
NRPYXHWGQIFCGW-CYBMUJFWSA-N
Physicochemical Property
logP
3.9145
Rotatable Bonds
10
Heavy Atom Count
27
Polar Areas
71.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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
CHEMBL4799829
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: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000081 Jurkat E6.1 Homo sapiens (Human)  1
1
IC50 = 19000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 890 nM