Structure

InChI Key DFPAKSUCGFBDDF-UHFFFAOYSA-N
Smile NC(=O)c1cccnc1
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O
Molecular Weight 122.13
AlogP 0.18
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 55.98
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 3300 - - -
Enzyme Oxidoreductase
- - - - 0
Enzyme Transferase
- 23100 - - -
Enzyme
- 39400-40000 - - 0
Epigenetic regulator Eraser Histone deacetylase HDAC class III
- 1200-100000 - - 1-100

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Acne Vulgaris 4 D000152 ClinicalTrials
Renal Insufficiency, Chronic 3 D051436 ClinicalTrials
Jaundice, Obstructive 3 D041781 ClinicalTrials
Urinary Bladder Neoplasms 3 D001749 ClinicalTrials
Diabetic Neuropathies 3 D003929 ClinicalTrials
Lupus Erythematosus, Systemic 2 D008180 ClinicalTrials
Lupus Erythematosus, Cutaneous 2 D008178 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials
Ataxia Telangiectasia 2 D001260 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 2 D015451 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Psoriasis 2 D011565 ClinicalTrials
Carcinoma, Basal Cell 2 D002280 ClinicalTrials
Malnutrition 2 D044342 ClinicalTrials
Polycystic Kidney Diseases 2 D007690 ClinicalTrials
Neurodegenerative Diseases 2 D019636 ClinicalTrials
Friedreich Ataxia 2 D005621 ClinicalTrials
Pre-Eclampsia 2 D011225 ClinicalTrials
Hodgkin Disease 1 D006689 ClinicalTrials
Lymphoma, Non-Hodgkin 1 D008228 ClinicalTrials
Anemia, Sickle Cell 1 D000755 ClinicalTrials
Alzheimer Disease 1 D000544 ClinicalTrials
Hyperphosphatemia 1 D054559 ClinicalTrials
Multiple Sclerosis 1 D009103 ClinicalTrials
Acute Kidney Injury 0 D058186 ClinicalTrials
Melanosis 0 D008548 ClinicalTrials
Keratosis, Actinic 0 D055623 ClinicalTrials

Related Entries

MCS

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Mixture
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Mixture
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Cross References

Resources Reference
CAS NUMBER 98-92-0
ChEBI 17154
ChEMBL CHEMBL1140
DrugBank DB02701
DrugCentral 1906
EPA CompTox DTXSID2020929
FDA SRS 25X51I8RD4
Human Metabolome Database HMDB0001406
KEGG C00153
PDB NCA
PubChem 936
SureChEMBL SCHEMBL19978192
ZINC ZINC000000005878