General Information of the Compound
Compound ID
CP0776417
Compound Name
2-Amino-2-(hydroxymethyl)propane-1,3-diol 3-(5-chloro-6-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic Acid tris(hydroxymethyl)aminomethane salt
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Structure
Formula
C15H21ClN2O7
Molecular Weight
376.793
Canonical SMILES
Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
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InChI
InChI=1S/C11H10ClNO4.C4H11NO3/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15;5-4(1-6,2-7)3-8/h4-5H,2-3H2,1H3,(H,14,15);6-8H,1-3,5H2
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InChIKey
AASVNKPGCOVTCE-UHFFFAOYSA-N
Physicochemical Property
logP
-0.30818
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
159.15
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
25

"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: 118174704
ChEMBL ID
CHEMBL4076415
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 = 630.96 nM
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