General Information of the Compound
Compound ID
CP0029443
Compound Name
NIFUROXAZIDE
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Structure
Formula
C12H9N3O5
Molecular Weight
275.22
Canonical SMILES
Oc1ccc(cc1)C(=O)N\N=C\c1ccc(o1)[N+]([O-])=O
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InChI
InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+
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InChIKey
YCWSUKQGVSGXJO-NTUHNPAUSA-N
CAS
965-52-6
Physicochemical Property
logP
1.6573
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
117.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
20

"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: 5337997
SID: 14799453
ChEMBL ID
CHEMBL244888
DrugBank ID
DB13855
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 32642.7 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 5804.8 nM
   TI
   LI
   LO
   TS
Protein ID: PT06033, Microphthalmia-associated transcription factor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000242 SK-MEL-5 Homo sapiens (Human)  1
1
AC50 = 16693 nM
   TI
   LI
   LO
   TS