General Information of the Compound
Compound ID
CP0072486
Compound Name
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1R)-1-(5-chloropyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
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Structure
Formula
C21H25Cl2N3O7
Molecular Weight
502.351
Canonical SMILES
NC(CO)(CO)CO.C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c1ccc(Cl)cn1
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InChI
InChI=1S/C17H14Cl2N2O4.C4H11NO3/c1-9(13-3-2-10(18)8-20-13)24-16-7-15-11(6-12(16)19)14(21-25-15)4-5-17(22)23;5-4(1-6,2-7)3-8/h2-3,6-9H,4-5H2,1H3,(H,22,23);6-8H,1-3,5H2/t9-;/m1./s1
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InChIKey
XYBUMYHAEGDOME-SBSPUUFOSA-N
Physicochemical Property
logP
2.3476
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
172.16
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
9
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: 137638082
ChEMBL ID
CHEMBL4071379
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 = 3.981 nM
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