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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL227875
CHEMBL227875
Compound Name PRETOMANID
ChEMBL Synonyms PA-824 | PRETOMANID
Max Phase 3
Trade Names
Molecular Formula C14H12F3N3O5

Additional synonyms for CHEMBL227875 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(OC(F)(F)F)cc3
Standard InChI InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-1 ...
Download InChI
Standard InChI Key ZLHZLMOSPGACSZ-NSHDSACASA-N

Sources

  • MMV Pathogen Box
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL227875

Molecule Features

CHEMBL227875 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
TUBERCULOSISD014376Orphanet:3389TUBERCULOSIS1ClinicalTrials
TUBERCULOSIS, PULMONARYD014397EFO:1000049PULMONARY TUBERCULOSIS2ClinicalTrials

Clinical Data

ClinicalTrials.gov PRETOMANID
The Cochrane Collaboration PRETOMANID

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
359.3 359.0729 4.3 6 91.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.11 3.11 2 25 0.56

Structural Alerts

There are 4 structural alerts for CHEMBL227875. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZLHZLMOSPGACSZ-NSHDSACASA-N
Wikipedia PA_824

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL227875



ACToR 187235-37-6
BindingDB 50363237
DrugBank DB05154
EPA CompTox Dashboard DTXSID8041163
FDA SRS 2XOI31YC4N
IBM Patent System E618298E6F5A36F16A2B122B0B26D46A
MolPort MolPort-006-170-063
PubChem 456199
PubChem: Drugs of the Future 92309397
PubChem: Thomson Pharma 14754667
Selleck pa-824
SureChEMBL SCHEMBL2983011
ZINC ZINC000003821675

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