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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1337
CHEMBL1337
Compound Name NITISINONE
ChEMBL Synonyms NITYR | ORFADIN | NITISINONE | SC-0735
Max Phase 4 (Approved)
Trade Names NITYR | ORFADIN
Molecular Formula C14H10F3NO5

Additional synonyms for CHEMBL1337 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cc(ccc1C(=O)C2C(=O)CCCC2=O)C(F)(F)F
Standard InChI InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13( ...
Download InChI
Standard InChI Key OUBCNLGXQFSTLU-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1337

Molecule Features

CHEMBL1337 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:Y Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
4-hydroxyphenylpyruvate dioxygenase inhibitor 4-hydroxyphenylpyruvate dioxygenase FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AlkaptonuriaD000474Orphanet:56Alkaptonuria3ClinicalTrials

Clinical Data

ClinicalTrials.gov NITISINONE
The Cochrane Collaboration NITISINONE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1337. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 0.905
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.816
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.357

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.855
CHEMBL3475 Plasminogen activator inhibitor-1 Homo sapiens 0.833
CHEMBL5011 Transient receptor potential cation channel subfamily M member 8 Rattus norvegicus 0.773
CHEMBL3272 Cathepsin L2 Homo sapiens 0.308
CHEMBL2731 Galanin receptor 3 Homo sapiens 0.241
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
329.2 329.0511 2.73 3 94.35 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.13 - .99 -1.5 1 23 0.37

Structural Alerts

There are 7 structural alerts for CHEMBL1337. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AX - Various alimentary tract and metabolism products
A16AX04 - nitisinone

ChemSpider ChemSpider:OUBCNLGXQFSTLU-UHFFFAOYSA-N
DailyMed nitisinone
PubChem SID: 174007248
Wikipedia Nitisinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1337



ACToR 104206-65-7
BindingDB 50088804
Brenda 23285 151008 135218
ChEBI 50378
DrugBank DB00348
DrugCentral 1944
eMolecules 10469657
EPA CompTox Dashboard DTXSID9042673
FDA SRS K5BN214699
Guide to Pharmacology 6834
Human Metabolome Database HMDB0014492
IBM Patent System 5201001BD480C94D7D749CBC61513E03
Mcule MCULE-6109734568
MolPort MolPort-006-167-523
PharmGKB PA164777037
PubChem 115355
PubChem: Thomson Pharma 14753104
SureChEMBL SCHEMBL338795
ZINC ZINC000100014475

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OUBCNLGXQFSTLU-UHFFFAOYSA-N spacer
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