General Information of the Compound
Compound ID
CP0902405
Compound Name
3-[5-Chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic Acid tris(hydroxymethyl)aminomethane salt
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Structure
Formula
C19H27ClN2O8
Molecular Weight
446.884
Canonical SMILES
NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
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InChI
InChI=1S/C15H16ClNO5.C4H11NO3/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19;5-4(1-6,2-7)3-8/h6-7,9H,1-5,8H2,(H,18,19);6-8H,1-3,5H2
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InChIKey
GMKWNZJNTLSHSX-UHFFFAOYSA-N
Physicochemical Property
logP
0.5623
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
168.38
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
Complexity
30

"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: 118174598
ChEMBL ID
CHEMBL4089633
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: PT02724, Kynurenine 3-monooxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1258.93 nM
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