General Information of the Compound
Compound ID
CP0429934
Compound Name
4-[4-[(2,8-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-ethylbenzamide
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Structure
Formula
C24H30N4O3
Molecular Weight
422.529
Canonical SMILES
CCNC(=O)c1ccc(cc1)N1CCN(Cc2cc(C)c3OC(C)C(=O)Nc3c2)CC1
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InChI
InChI=1S/C24H30N4O3/c1-4-25-24(30)19-5-7-20(8-6-19)28-11-9-27(10-12-28)15-18-13-16(2)22-21(14-18)26-23(29)17(3)31-22/h5-8,13-14,17H,4,9-12,15H2,1-3H3,(H,25,30)(H,26,29)
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InChIKey
JOXGAKHVVVHYRB-UHFFFAOYSA-N
Physicochemical Property
logP
2.78632
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
73.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 66717138
ChEMBL ID
CHEMBL2407975
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: PT00839, Poly [ADP-ribose] polymerase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  2
1
EC50 = 9000 nM
   TI
   LI
   LO
   TS
2
EC50 = 94000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6 nM