General Information of the Compound
Compound ID
CP0408414
Compound Name
[7-(4-chlorobenzoyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 2,3-dihydro-1,4-benzoxazine-4-carboxylate
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Structure
Formula
C22H19ClN4O6
Molecular Weight
470.869
Canonical SMILES
Clc1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCOc3ccccc13)C2=O
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InChI
InChI=1S/C22H19ClN4O6/c23-15-7-5-14(6-8-15)19(28)24-9-10-25-17(13-24)20(29)27(21(25)30)33-22(31)26-11-12-32-18-4-2-1-3-16(18)26/h1-8,17H,9-13H2
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InChIKey
JXGBBECNJOFZQY-UHFFFAOYSA-N
Physicochemical Property
logP
2.3792
Rotatable Bonds
2
Heavy Atom Count
33
Polar Areas
99.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 145949227
ChEMBL ID
CHEMBL4171791
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: PT05574, Palmitoleoyl-protein carboxylesterase NOTUM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000104 SW620 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 > 5000 nM
   TI
   LI
   LO
   TS